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 1p5q_1_C DATA FIRST_RESID 145 DATA SEQUENCE EEDGGIIRRI QTRGEGYAKP NEGAIVEVAL EGYYKDKLFD QRELRFEIGE DATA SEQUENCE GENLDLPYGL ERAIQRXEKG EHSIVYLKPS YAFGSVGKEK FQIPPNAELK DATA SEQUENCE YELHLKSFEK AKESWEXNSE EKLEQSTIVK ERGTVYFKEG KYKQALLQYK DATA SEQUENCE KIVSWLEYES SFSNEEAQKA QALRLASHLN LAMCHLKLQA FSAAIESCNK DATA SEQUENCE ALELDSNNEK GLSRRGEAHL AVNDFELARA DFQKVLQLYP NNKAAKTQLA DATA SEQUENCE VCQQRIRRQL AREKKLYANM FERLAEEENK AKA 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 145 E HA 0.000 nan 4.350 nan 0.000 0.291 145 E C 0.000 176.632 176.600 0.053 0.000 1.382 145 E CA 0.000 56.484 56.400 0.140 0.000 0.976 145 E CB 0.000 29.721 29.700 0.035 0.000 0.812 146 E N 0.202 120.398 120.200 -0.008 0.000 3.169 146 E HA -0.158 4.191 4.350 -0.001 0.000 0.305 146 E C -1.459 175.140 176.600 -0.002 0.000 0.912 146 E CA 1.044 57.440 56.400 -0.007 0.000 1.029 146 E CB -0.992 28.715 29.700 0.013 0.000 1.514 146 E HN 0.429 nan 8.360 nan 0.000 0.412 147 D N -0.311 120.083 120.400 -0.010 0.000 2.934 147 D HA 0.248 4.888 4.640 -0.001 0.000 0.249 147 D C 0.176 176.471 176.300 -0.009 0.000 1.293 147 D CA 0.701 54.703 54.000 0.005 0.000 0.812 147 D CB 0.161 40.983 40.800 0.037 0.000 1.439 147 D HN 0.260 nan 8.370 nan 0.000 0.555 148 G N 1.121 109.900 108.800 -0.036 0.000 2.266 148 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.269 148 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.269 148 G C 1.005 175.874 174.900 -0.051 0.000 0.863 148 G CA 0.676 45.752 45.100 -0.040 0.000 1.268 148 G HN 0.533 nan 8.290 nan 0.000 0.426 149 G N -0.263 108.431 108.800 -0.177 0.000 2.798 149 G HA2 0.441 4.400 3.960 -0.001 0.000 0.200 149 G HA3 0.441 4.400 3.960 -0.001 0.000 0.200 149 G C 0.466 175.193 174.900 -0.289 0.000 1.092 149 G CA 0.207 45.147 45.100 -0.268 0.000 0.800 149 G HN 0.695 nan 8.290 nan 0.000 0.566 150 I N 3.057 123.421 120.570 -0.342 0.000 2.521 150 I HA 0.356 4.525 4.170 -0.001 0.000 0.277 150 I C -1.195 174.868 176.117 -0.091 0.000 1.054 150 I CA -0.665 60.514 61.300 -0.201 0.000 1.117 150 I CB 1.963 39.788 38.000 -0.290 0.000 1.217 150 I HN -0.096 nan 8.210 nan 0.000 0.469 151 I N 5.423 126.005 120.570 0.021 0.000 2.377 151 I HA 0.497 4.667 4.170 -0.001 0.000 0.293 151 I C 0.099 176.285 176.117 0.115 0.000 0.987 151 I CA -0.744 60.597 61.300 0.068 0.000 1.185 151 I CB 1.367 39.432 38.000 0.108 0.000 1.341 151 I HN 0.640 nan 8.210 nan 0.000 0.455 152 R N 5.266 125.803 120.500 0.062 0.000 2.445 152 R HA 0.686 5.026 4.340 -0.001 0.000 0.308 152 R C -0.740 175.602 176.300 0.070 0.000 0.961 152 R CA -0.897 55.225 56.100 0.036 0.000 0.862 152 R CB 1.866 32.163 30.300 -0.006 0.000 1.144 152 R HN 0.389 nan 8.270 nan 0.000 0.447 153 R N 3.989 124.533 120.500 0.074 0.000 2.272 153 R HA 0.322 4.661 4.340 -0.001 0.000 0.323 153 R C -0.085 176.252 176.300 0.060 0.000 1.002 153 R CA -0.659 55.502 56.100 0.101 0.000 0.900 153 R CB 0.919 31.339 30.300 0.200 0.000 1.151 153 R HN 0.710 nan 8.270 nan 0.000 0.507 154 I N 3.829 124.431 120.570 0.053 0.000 2.752 154 I HA -0.132 4.037 4.170 -0.001 0.000 0.286 154 I C 1.401 177.550 176.117 0.052 0.000 1.180 154 I CA 0.499 61.829 61.300 0.051 0.000 1.404 154 I CB 0.560 38.589 38.000 0.049 0.000 1.389 154 I HN 0.304 nan 8.210 nan 0.000 0.549 155 Q N 3.993 123.828 119.800 0.058 0.000 2.402 155 Q HA 0.149 4.488 4.340 -0.001 0.000 0.206 155 Q C -0.082 175.937 176.000 0.031 0.000 0.919 155 Q CA 0.639 56.468 55.803 0.045 0.000 0.923 155 Q CB 0.827 29.595 28.738 0.050 0.000 1.048 155 Q HN 0.670 nan 8.270 nan 0.000 0.515 156 T N 0.521 115.109 114.554 0.057 0.000 3.798 156 T HA 0.201 4.550 4.350 -0.001 0.000 0.339 156 T C -0.548 174.193 174.700 0.069 0.000 0.967 156 T CA -0.665 61.462 62.100 0.045 0.000 1.046 156 T CB 2.196 71.082 68.868 0.030 0.000 1.092 156 T HN 0.073 nan 8.240 nan 0.000 0.465 157 R N 1.612 122.145 120.500 0.055 0.000 2.811 157 R HA 0.403 4.742 4.340 -0.001 0.000 0.265 157 R C 1.145 177.488 176.300 0.072 0.000 1.026 157 R CA 0.599 56.738 56.100 0.065 0.000 1.142 157 R CB 0.124 30.460 30.300 0.061 0.000 1.027 157 R HN 0.785 nan 8.270 nan 0.000 0.465 158 G N 0.664 109.511 108.800 0.078 0.000 2.735 158 G HA2 0.172 4.131 3.960 -0.001 0.000 0.192 158 G HA3 0.172 4.131 3.960 -0.001 0.000 0.192 158 G C -0.934 173.987 174.900 0.035 0.000 1.547 158 G CA 0.198 45.344 45.100 0.076 0.000 1.080 158 G HN 0.736 nan 8.290 nan 0.000 0.569 159 E N -3.285 116.911 120.200 -0.007 0.000 2.428 159 E HA 0.426 4.776 4.350 -0.001 0.000 0.311 159 E C -0.115 176.378 176.600 -0.178 0.000 1.077 159 E CA 0.244 56.581 56.400 -0.105 0.000 0.657 159 E CB -0.027 29.639 29.700 -0.057 0.000 1.268 159 E HN 1.329 nan 8.360 nan 0.000 0.407 160 G N 0.958 109.563 108.800 -0.326 0.000 4.362 160 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.220 160 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.220 160 G C 0.159 174.953 174.900 -0.177 0.000 0.795 160 G CA 0.035 44.964 45.100 -0.284 0.000 0.920 160 G HN 0.326 nan 8.290 nan 0.000 0.715 161 Y N -0.490 119.851 120.300 0.068 0.000 4.317 161 Y HA -0.228 4.322 4.550 -0.001 0.000 0.212 161 Y C 1.370 177.322 175.900 0.086 0.000 1.080 161 Y CA 0.201 58.340 58.100 0.063 0.000 1.735 161 Y CB -2.201 36.286 38.460 0.044 0.000 1.567 161 Y HN 1.026 nan 8.280 nan 0.000 0.619 162 A N 0.517 123.469 122.820 0.220 0.000 2.290 162 A HA 0.689 5.009 4.320 -0.001 0.000 0.310 162 A C 0.283 178.062 177.584 0.326 0.000 1.202 162 A CA -0.765 51.424 52.037 0.254 0.000 0.837 162 A CB 0.738 19.866 19.000 0.213 0.000 1.139 162 A HN 0.283 nan 8.150 nan 0.000 0.509 163 K N 3.000 123.522 120.400 0.204 0.000 2.397 163 K HA 0.475 4.794 4.320 -0.001 0.000 0.253 163 K C -2.929 173.613 176.600 -0.097 0.000 0.932 163 K CA -1.803 54.479 56.287 -0.009 0.000 0.795 163 K CB 2.033 34.526 32.500 -0.011 0.000 1.159 163 K HN 0.385 nan 8.250 nan 0.000 0.424 164 P HA -0.080 nan 4.420 nan 0.000 0.266 164 P C -1.024 176.197 177.300 -0.132 0.000 1.193 164 P CA -0.045 62.836 63.100 -0.365 0.000 0.770 164 P CB 0.451 31.772 31.700 -0.632 0.000 0.836 165 N N 0.735 119.411 118.700 -0.040 0.000 2.525 165 N HA 0.280 5.019 4.740 -0.001 0.000 0.288 165 N C -0.256 175.249 175.510 -0.008 0.000 1.242 165 N CA -0.821 52.228 53.050 -0.003 0.000 0.905 165 N CB 0.528 39.039 38.487 0.039 0.000 1.258 165 N HN 0.243 nan 8.380 nan 0.000 0.551 166 E N -1.000 119.210 120.200 0.016 0.000 2.438 166 E HA 0.274 4.623 4.350 -0.001 0.000 0.261 166 E C 1.113 177.723 176.600 0.017 0.000 1.103 166 E CA 1.445 57.855 56.400 0.018 0.000 0.959 166 E CB -0.249 29.472 29.700 0.036 0.000 0.958 166 E HN 0.819 nan 8.360 nan 0.000 0.447 167 G N 1.625 110.428 108.800 0.005 0.000 2.186 167 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.266 167 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.266 167 G C 0.334 175.237 174.900 0.005 0.000 0.982 167 G CA 0.497 45.600 45.100 0.006 0.000 0.670 167 G HN 0.842 nan 8.290 nan 0.000 0.533 168 A N 0.176 122.984 122.820 -0.021 0.000 2.322 168 A HA 0.673 4.992 4.320 -0.001 0.000 0.269 168 A C 0.592 178.133 177.584 -0.073 0.000 1.094 168 A CA -0.389 51.639 52.037 -0.015 0.000 0.807 168 A CB 0.392 19.392 19.000 -0.000 0.000 1.047 168 A HN 0.551 nan 8.150 nan 0.000 0.487 169 I N 3.686 124.237 120.570 -0.031 0.000 2.269 169 I HA 0.170 4.340 4.170 -0.001 0.000 0.293 169 I C 0.524 176.591 176.117 -0.082 0.000 1.106 169 I CA 0.171 61.428 61.300 -0.072 0.000 1.248 169 I CB -0.292 37.699 38.000 -0.016 0.000 1.444 169 I HN 0.457 nan 8.210 nan 0.000 0.497 170 V N 4.046 123.807 119.914 -0.256 0.000 2.837 170 V HA 0.601 4.720 4.120 -0.001 0.000 0.310 170 V C -0.128 175.855 176.094 -0.186 0.000 1.059 170 V CA -0.580 61.600 62.300 -0.200 0.000 1.004 170 V CB 2.278 33.879 31.823 -0.371 0.000 1.045 170 V HN 0.802 nan 8.190 nan 0.000 0.465 171 E N 2.501 122.657 120.200 -0.073 0.000 2.191 171 E HA 0.642 4.991 4.350 -0.001 0.000 0.263 171 E C -1.211 175.348 176.600 -0.068 0.000 0.881 171 E CA -0.694 55.679 56.400 -0.045 0.000 0.757 171 E CB 2.055 31.734 29.700 -0.035 0.000 1.147 171 E HN 1.125 nan 8.360 nan 0.000 0.414 172 V N 0.401 120.302 119.914 -0.022 0.000 3.130 172 V HA 0.975 5.094 4.120 -0.001 0.000 0.310 172 V C -1.139 174.933 176.094 -0.037 0.000 1.158 172 V CA -0.760 61.508 62.300 -0.054 0.000 1.029 172 V CB 1.641 33.480 31.823 0.026 0.000 1.057 172 V HN 0.705 nan 8.190 nan 0.000 0.436 173 A N 3.586 126.366 122.820 -0.068 0.000 2.319 173 A HA 0.939 5.258 4.320 -0.001 0.000 0.310 173 A C -0.830 176.760 177.584 0.011 0.000 1.152 173 A CA -0.483 51.546 52.037 -0.013 0.000 0.783 173 A CB 0.973 19.981 19.000 0.014 0.000 1.184 173 A HN 2.061 nan 8.150 nan 0.000 0.474 174 L N -0.639 120.585 121.223 0.001 0.000 2.341 174 L HA 0.987 5.326 4.340 -0.001 0.000 0.254 174 L C -0.594 176.240 176.870 -0.060 0.000 1.040 174 L CA -0.675 54.163 54.840 -0.004 0.000 0.837 174 L CB 1.585 43.641 42.059 -0.005 0.000 1.425 174 L HN 0.534 nan 8.230 nan 0.000 0.414 175 E N -0.544 119.597 120.200 -0.098 0.000 2.278 175 E HA 0.656 5.006 4.350 -0.001 0.000 0.272 175 E C -1.074 175.171 176.600 -0.591 0.000 0.890 175 E CA -0.696 55.474 56.400 -0.384 0.000 0.770 175 E CB 2.204 31.654 29.700 -0.416 0.000 1.212 175 E HN 1.061 nan 8.360 nan 0.000 0.415 176 G N 2.315 110.484 108.800 -1.053 0.000 2.379 176 G HA2 0.526 4.485 3.960 -0.001 0.000 0.327 176 G HA3 0.526 4.485 3.960 -0.001 0.000 0.327 176 G C -1.340 172.596 174.900 -1.608 0.000 1.145 176 G CA -0.204 43.901 45.100 -1.658 0.000 0.905 176 G HN 0.406 nan 8.290 nan 0.000 0.466 177 Y N 0.918 120.911 120.300 -0.512 0.000 2.346 177 Y HA 0.352 4.901 4.550 -0.001 0.000 0.332 177 Y C -0.986 175.095 175.900 0.301 0.000 0.985 177 Y CA -1.087 56.995 58.100 -0.031 0.000 1.112 177 Y CB 2.612 41.035 38.460 -0.061 0.000 1.170 177 Y HN 0.604 nan 8.280 nan 0.000 0.447 178 Y N 4.298 124.884 120.300 0.477 0.000 2.335 178 Y HA 0.344 4.893 4.550 -0.001 0.000 0.338 178 Y C 0.128 176.136 175.900 0.181 0.000 0.977 178 Y CA -1.851 56.403 58.100 0.257 0.000 1.114 178 Y CB 0.881 39.410 38.460 0.114 0.000 1.182 178 Y HN 0.667 nan 8.280 nan 0.000 0.463 179 K N 5.583 125.694 120.400 -0.482 0.000 3.311 179 K HA -0.312 4.007 4.320 -0.001 0.000 0.270 179 K C -0.453 176.042 176.600 -0.175 0.000 0.927 179 K CA 1.474 57.497 56.287 -0.440 0.000 0.706 179 K CB -1.230 30.831 32.500 -0.732 0.000 1.418 179 K HN 1.010 nan 8.250 nan 0.000 0.459 180 D N -1.296 119.066 120.400 -0.063 0.000 3.070 180 D HA -0.223 4.417 4.640 -0.001 0.000 0.220 180 D C 0.151 176.411 176.300 -0.067 0.000 1.176 180 D CA 1.995 55.929 54.000 -0.110 0.000 0.924 180 D CB -0.275 40.434 40.800 -0.153 0.000 1.124 180 D HN 0.605 nan 8.370 nan 0.000 0.411 181 K N 0.706 121.181 120.400 0.126 0.000 2.156 181 K HA 0.433 4.752 4.320 -0.001 0.000 0.271 181 K C -0.465 176.404 176.600 0.448 0.000 0.995 181 K CA -0.917 55.498 56.287 0.213 0.000 0.890 181 K CB 0.982 33.592 32.500 0.184 0.000 1.073 181 K HN 0.029 nan 8.250 nan 0.000 0.454 182 L N 6.006 127.469 121.223 0.400 0.000 2.410 182 L HA 0.150 4.489 4.340 -0.001 0.000 0.273 182 L C -0.128 176.771 176.870 0.049 0.000 1.144 182 L CA 0.536 55.481 54.840 0.175 0.000 0.863 182 L CB 0.127 42.270 42.059 0.139 0.000 1.140 182 L HN 0.820 nan 8.230 nan 0.000 0.463 183 F N 0.777 120.610 119.950 -0.196 0.000 2.831 183 F HA 0.505 5.031 4.527 -0.001 0.000 0.334 183 F C -0.366 175.077 175.800 -0.595 0.000 1.071 183 F CA -0.707 57.112 58.000 -0.300 0.000 1.172 183 F CB 0.179 39.030 39.000 -0.249 0.000 1.054 183 F HN 0.407 nan 8.300 nan 0.000 0.572 184 D N 1.380 121.200 120.400 -0.967 0.000 2.764 184 D HA 0.220 4.859 4.640 -0.001 0.000 0.227 184 D C -1.694 174.303 176.300 -0.505 0.000 1.347 184 D CA 0.065 53.625 54.000 -0.734 0.000 0.953 184 D CB 1.767 42.085 40.800 -0.803 0.000 1.476 184 D HN 0.400 nan 8.370 nan 0.000 0.585 185 Q N 3.925 123.561 119.800 -0.275 0.000 2.310 185 Q HA 0.701 5.040 4.340 -0.001 0.000 0.270 185 Q C -1.229 174.718 176.000 -0.088 0.000 1.025 185 Q CA -0.617 55.075 55.803 -0.185 0.000 0.772 185 Q CB 1.478 30.131 28.738 -0.141 0.000 1.253 185 Q HN 0.414 nan 8.270 nan 0.000 0.450 186 R N 2.301 122.767 120.500 -0.056 0.000 2.664 186 R HA 0.298 4.637 4.340 -0.001 0.000 0.266 186 R C -1.528 174.773 176.300 0.001 0.000 1.046 186 R CA -0.749 55.343 56.100 -0.013 0.000 0.885 186 R CB 2.211 32.514 30.300 0.005 0.000 1.254 186 R HN 0.655 nan 8.270 nan 0.000 0.465 187 E N 3.598 123.806 120.200 0.014 0.000 2.145 187 E HA 0.408 4.758 4.350 -0.001 0.000 0.262 187 E C -0.805 175.816 176.600 0.034 0.000 0.883 187 E CA -0.447 55.964 56.400 0.019 0.000 0.748 187 E CB 1.748 31.458 29.700 0.016 0.000 1.140 187 E HN 0.370 nan 8.360 nan 0.000 0.417 188 L N 0.415 121.673 121.223 0.059 0.000 2.357 188 L HA 0.750 5.089 4.340 -0.001 0.000 0.244 188 L C -1.215 175.735 176.870 0.133 0.000 1.115 188 L CA -1.127 53.768 54.840 0.092 0.000 0.919 188 L CB 2.331 44.449 42.059 0.099 0.000 1.532 188 L HN 0.308 nan 8.230 nan 0.000 0.416 189 R N 0.704 121.304 120.500 0.166 0.000 2.515 189 R HA 0.656 4.996 4.340 -0.001 0.000 0.291 189 R C -1.801 174.649 176.300 0.250 0.000 1.046 189 R CA -0.384 55.804 56.100 0.146 0.000 0.914 189 R CB 1.692 32.032 30.300 0.066 0.000 1.191 189 R HN 0.716 nan 8.270 nan 0.000 0.435 190 F N -0.059 119.900 119.950 0.014 0.000 2.664 190 F HA 0.539 5.065 4.527 -0.001 0.000 0.317 190 F C -1.185 174.625 175.800 0.017 0.000 1.108 190 F CA -1.160 56.852 58.000 0.021 0.000 0.957 190 F CB 1.473 40.478 39.000 0.007 0.000 1.365 190 F HN 0.387 nan 8.300 nan 0.000 0.475 191 E N 2.122 122.347 120.200 0.043 0.000 2.174 191 E HA 0.310 4.659 4.350 -0.001 0.000 0.282 191 E C -0.571 176.010 176.600 -0.031 0.000 0.992 191 E CA -0.878 55.481 56.400 -0.069 0.000 0.803 191 E CB 0.985 30.697 29.700 0.019 0.000 1.090 191 E HN 0.598 nan 8.360 nan 0.000 0.396 192 I N 5.027 125.495 120.570 -0.170 0.000 2.792 192 I HA 0.012 4.181 4.170 -0.001 0.000 0.284 192 I C 1.238 177.390 176.117 0.058 0.000 1.166 192 I CA 1.495 62.773 61.300 -0.036 0.000 1.375 192 I CB -0.288 37.658 38.000 -0.089 0.000 1.421 192 I HN 0.983 nan 8.210 nan 0.000 0.544 193 G N 5.776 114.659 108.800 0.139 0.000 2.738 193 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.195 193 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.195 193 G C 0.502 175.438 174.900 0.059 0.000 1.001 193 G CA 0.130 45.274 45.100 0.073 0.000 0.759 193 G HN 0.614 nan 8.290 nan 0.000 0.494 194 E N 0.897 121.162 120.200 0.109 0.000 2.538 194 E HA 0.366 4.715 4.350 -0.001 0.000 0.207 194 E C 2.006 178.613 176.600 0.012 0.000 1.002 194 E CA 0.499 56.916 56.400 0.028 0.000 0.952 194 E CB 0.332 30.015 29.700 -0.028 0.000 1.031 194 E HN 0.348 nan 8.360 nan 0.000 0.476 195 G N 2.130 110.956 108.800 0.044 0.000 2.507 195 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.221 195 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.221 195 G C 1.419 176.267 174.900 -0.085 0.000 1.119 195 G CA 0.906 45.908 45.100 -0.164 0.000 0.751 195 G HN 0.356 nan 8.290 nan 0.000 0.574 196 E N 0.523 120.717 120.200 -0.009 0.000 2.338 196 E HA -0.063 4.286 4.350 -0.001 0.000 0.197 196 E C 1.567 178.153 176.600 -0.023 0.000 1.007 196 E CA 0.455 56.862 56.400 0.013 0.000 0.849 196 E CB -0.079 29.627 29.700 0.009 0.000 0.774 196 E HN 0.504 nan 8.360 nan 0.000 0.506 197 N N -0.081 118.589 118.700 -0.051 0.000 2.299 197 N HA -0.015 4.725 4.740 -0.001 0.000 0.187 197 N C 0.241 175.709 175.510 -0.070 0.000 1.099 197 N CA 0.173 53.186 53.050 -0.063 0.000 0.867 197 N CB 0.624 39.067 38.487 -0.074 0.000 0.974 197 N HN 0.093 nan 8.380 nan 0.000 0.477 198 L N 1.149 122.320 121.223 -0.086 0.000 3.110 198 L HA 0.211 4.550 4.340 -0.001 0.000 0.266 198 L C -0.202 176.641 176.870 -0.045 0.000 1.257 198 L CA 0.028 54.813 54.840 -0.091 0.000 1.038 198 L CB -0.333 41.618 42.059 -0.181 0.000 1.395 198 L HN -0.062 nan 8.230 nan 0.000 0.566 199 D N 0.341 120.726 120.400 -0.025 0.000 2.772 199 D HA -0.217 4.422 4.640 -0.001 0.000 0.233 199 D C -0.093 176.370 176.300 0.271 0.000 1.143 199 D CA 0.760 54.787 54.000 0.044 0.000 0.700 199 D CB -0.889 39.846 40.800 -0.109 0.000 1.076 199 D HN 0.248 nan 8.370 nan 0.000 0.430 200 L N 0.156 121.464 121.223 0.141 0.000 2.313 200 L HA 0.392 4.731 4.340 -0.001 0.000 0.283 200 L C -2.071 174.865 176.870 0.110 0.000 1.013 200 L CA -1.803 53.086 54.840 0.081 0.000 0.816 200 L CB 1.664 43.598 42.059 -0.208 0.000 1.236 200 L HN -0.328 nan 8.230 nan 0.000 0.419 201 P HA -0.054 nan 4.420 nan 0.000 0.269 201 P C -0.077 177.264 177.300 0.067 0.000 1.209 201 P CA -0.131 62.923 63.100 -0.077 0.000 0.776 201 P CB 0.258 31.751 31.700 -0.344 0.000 0.876 202 Y N 0.882 121.174 120.300 -0.014 0.000 2.632 202 Y HA 0.153 4.702 4.550 -0.001 0.000 0.301 202 Y C 1.865 177.800 175.900 0.059 0.000 1.172 202 Y CA 0.727 58.841 58.100 0.023 0.000 1.328 202 Y CB -1.458 37.026 38.460 0.041 0.000 1.016 202 Y HN 0.337 nan 8.280 nan 0.000 0.529 203 G N 1.368 109.996 108.800 -0.287 0.000 2.414 203 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.215 203 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.215 203 G C 1.439 176.243 174.900 -0.160 0.000 1.188 203 G CA 0.997 45.940 45.100 -0.262 0.000 0.783 203 G HN 0.445 nan 8.290 nan 0.000 0.537 204 L N 0.713 121.837 121.223 -0.164 0.000 2.079 204 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 204 L C 2.660 179.463 176.870 -0.111 0.000 1.081 204 L CA 1.969 56.671 54.840 -0.230 0.000 0.752 204 L CB -0.436 41.330 42.059 -0.488 0.000 0.896 204 L HN 0.352 nan 8.230 nan 0.000 0.433 205 E N -1.161 119.025 120.200 -0.024 0.000 2.028 205 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 205 E C 2.294 178.906 176.600 0.021 0.000 0.988 205 E CA 0.881 57.326 56.400 0.075 0.000 0.799 205 E CB -0.065 29.732 29.700 0.161 0.000 0.755 205 E HN 0.262 nan 8.360 nan 0.000 0.447 206 R N 0.789 121.291 120.500 0.002 0.000 2.096 206 R HA -0.173 4.166 4.340 -0.001 0.000 0.240 206 R C 2.116 178.379 176.300 -0.061 0.000 1.139 206 R CA 1.663 57.750 56.100 -0.022 0.000 0.952 206 R CB -0.943 29.321 30.300 -0.060 0.000 0.854 206 R HN 0.211 nan 8.270 nan 0.000 0.436 207 A N 0.405 123.172 122.820 -0.087 0.000 1.865 207 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 207 A C 2.266 179.798 177.584 -0.087 0.000 1.191 207 A CA 1.801 53.784 52.037 -0.089 0.000 0.623 207 A CB -0.750 18.192 19.000 -0.096 0.000 0.826 207 A HN 0.296 nan 8.150 nan 0.000 0.444 208 I N -0.631 119.887 120.570 -0.087 0.000 2.315 208 I HA -0.326 3.844 4.170 -0.001 0.000 0.251 208 I C 2.552 178.571 176.117 -0.164 0.000 1.125 208 I CA 1.646 62.878 61.300 -0.113 0.000 1.392 208 I CB -0.292 37.661 38.000 -0.078 0.000 1.065 208 I HN 0.462 nan 8.210 nan 0.000 0.424 209 Q N 0.425 120.149 119.800 -0.126 0.000 2.541 209 Q HA -0.018 4.322 4.340 -0.001 0.000 0.215 209 Q C 0.512 176.439 176.000 -0.121 0.000 0.977 209 Q CA 0.455 56.176 55.803 -0.136 0.000 0.934 209 Q CB 0.230 28.927 28.738 -0.070 0.000 0.988 209 Q HN 0.441 nan 8.270 nan 0.000 0.521 213 K N 0.281 120.920 120.400 0.398 0.000 2.619 213 K HA -0.049 4.270 4.320 -0.001 0.000 0.278 213 K C 1.042 177.737 176.600 0.158 0.000 0.969 213 K CA 1.866 58.310 56.287 0.263 0.000 1.042 213 K CB -0.047 32.491 32.500 0.063 0.000 0.845 213 K HN 0.793 nan 8.250 nan 0.000 0.497 214 G N 2.391 111.286 108.800 0.159 0.000 2.244 214 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.274 214 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.274 214 G C -0.042 174.995 174.900 0.228 0.000 1.002 214 G CA 0.960 46.197 45.100 0.229 0.000 0.740 214 G HN 0.770 nan 8.290 nan 0.000 0.516 215 E N 0.936 121.246 120.200 0.182 0.000 2.003 215 E HA 0.241 4.590 4.350 -0.001 0.000 0.279 215 E C 0.407 177.074 176.600 0.112 0.000 1.132 215 E CA -0.774 55.707 56.400 0.136 0.000 0.888 215 E CB 0.090 29.847 29.700 0.095 0.000 1.056 215 E HN 0.493 nan 8.360 nan 0.000 0.399 216 H N 2.389 121.466 119.070 0.012 0.000 2.690 216 H HA 0.205 4.760 4.556 -0.001 0.000 0.365 216 H C -0.181 175.153 175.328 0.009 0.000 1.142 216 H CA 0.339 56.361 56.048 -0.043 0.000 1.417 216 H CB 1.745 31.406 29.762 -0.168 0.000 1.446 216 H HN 0.491 nan 8.280 nan 0.000 0.599 217 S N 1.505 117.265 115.700 0.099 0.000 2.627 217 S HA 0.411 4.880 4.470 -0.001 0.000 0.268 217 S C -1.640 172.972 174.600 0.021 0.000 1.130 217 S CA -0.770 57.462 58.200 0.053 0.000 0.819 217 S CB 1.018 64.234 63.200 0.027 0.000 1.100 217 S HN 0.488 nan 8.310 nan 0.000 0.465 218 I N 2.147 122.701 120.570 -0.027 0.000 2.533 218 I HA 0.547 4.716 4.170 -0.001 0.000 0.290 218 I C -1.008 174.958 176.117 -0.253 0.000 1.056 218 I CA -0.859 60.364 61.300 -0.129 0.000 1.057 218 I CB 2.084 39.989 38.000 -0.157 0.000 1.240 218 I HN 0.376 nan 8.210 nan 0.000 0.423 219 V N 6.440 126.191 119.914 -0.272 0.000 2.555 219 V HA 0.409 4.528 4.120 -0.001 0.000 0.302 219 V C -1.073 174.816 176.094 -0.340 0.000 1.038 219 V CA -0.592 61.570 62.300 -0.231 0.000 0.887 219 V CB 1.927 33.710 31.823 -0.065 0.000 0.991 219 V HN 0.426 nan 8.190 nan 0.000 0.434 220 Y N 4.995 125.342 120.300 0.079 0.000 2.331 220 Y HA 0.684 5.234 4.550 -0.001 0.000 0.338 220 Y C -0.063 175.878 175.900 0.067 0.000 0.992 220 Y CA -0.616 57.532 58.100 0.079 0.000 1.121 220 Y CB 1.549 40.038 38.460 0.048 0.000 1.184 220 Y HN 0.383 nan 8.280 nan 0.000 0.469 221 L N 4.523 125.883 121.223 0.229 0.000 2.365 221 L HA 0.522 4.861 4.340 -0.001 0.000 0.273 221 L C -0.507 176.467 176.870 0.174 0.000 1.000 221 L CA -1.130 53.811 54.840 0.169 0.000 0.819 221 L CB 1.593 43.749 42.059 0.161 0.000 1.284 221 L HN 0.431 nan 8.230 nan 0.000 0.418 222 K N 3.927 124.435 120.400 0.179 0.000 2.183 222 K HA 0.309 4.628 4.320 -0.001 0.000 0.274 222 K C -1.657 175.047 176.600 0.174 0.000 1.009 222 K CA -1.811 54.584 56.287 0.181 0.000 0.888 222 K CB 1.973 34.591 32.500 0.197 0.000 1.078 222 K HN 0.220 nan 8.250 nan 0.000 0.459 223 P HA -0.376 nan 4.420 nan 0.000 0.221 223 P C 0.901 178.236 177.300 0.059 0.000 0.967 223 P CA 2.255 65.412 63.100 0.096 0.000 1.038 223 P CB -0.281 31.470 31.700 0.086 0.000 0.731 224 S N -2.799 112.909 115.700 0.012 0.000 2.584 224 S HA -0.130 4.340 4.470 -0.001 0.000 0.240 224 S C 1.549 175.950 174.600 -0.333 0.000 0.975 224 S CA 0.778 58.908 58.200 -0.118 0.000 0.949 224 S CB -1.231 61.866 63.200 -0.171 0.000 0.761 224 S HN 0.272 nan 8.310 nan 0.000 0.536 225 Y N 0.121 120.430 120.300 0.014 0.000 2.430 225 Y HA 0.572 5.121 4.550 -0.001 0.000 0.254 225 Y C 1.984 177.783 175.900 -0.169 0.000 1.088 225 Y CA -0.062 57.925 58.100 -0.189 0.000 1.267 225 Y CB 0.117 38.446 38.460 -0.218 0.000 1.204 225 Y HN 0.404 nan 8.280 nan 0.000 0.515 226 A N -0.134 122.689 122.820 0.006 0.000 3.909 226 A HA 0.233 4.552 4.320 -0.001 0.000 0.180 226 A C 1.149 178.600 177.584 -0.222 0.000 1.812 226 A CA 0.332 52.267 52.037 -0.170 0.000 1.557 226 A CB -0.771 18.164 19.000 -0.108 0.000 1.216 226 A HN 0.183 nan 8.150 nan 0.000 0.386 227 F N -0.962 119.056 119.950 0.113 0.000 2.222 227 F HA 0.371 4.897 4.527 -0.001 0.000 0.285 227 F C 2.090 177.912 175.800 0.036 0.000 1.068 227 F CA 1.045 59.081 58.000 0.061 0.000 1.265 227 F CB -0.308 38.693 39.000 0.002 0.000 1.087 227 F HN 0.773 nan 8.300 nan 0.000 0.511 228 G N 0.501 109.418 108.800 0.196 0.000 2.742 228 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.255 228 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.255 228 G C 1.058 176.000 174.900 0.071 0.000 1.322 228 G CA 0.122 45.285 45.100 0.104 0.000 0.967 228 G HN 0.177 nan 8.290 nan 0.000 0.556 229 S N 0.205 115.932 115.700 0.046 0.000 2.440 229 S HA 0.034 4.504 4.470 -0.001 0.000 0.238 229 S C 1.994 176.599 174.600 0.008 0.000 1.010 229 S CA 2.161 60.373 58.200 0.021 0.000 0.972 229 S CB -0.052 63.153 63.200 0.008 0.000 0.774 229 S HN 1.112 nan 8.310 nan 0.000 0.501 230 V N -0.888 119.033 119.914 0.012 0.000 3.371 230 V HA 0.441 4.560 4.120 -0.001 0.000 0.246 230 V C 1.253 177.310 176.094 -0.062 0.000 1.303 230 V CA 0.312 62.595 62.300 -0.029 0.000 1.156 230 V CB -0.659 31.136 31.823 -0.047 0.000 0.929 230 V HN 0.574 nan 8.190 nan 0.000 0.459 231 G N 1.266 110.052 108.800 -0.023 0.000 2.584 231 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.229 231 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.229 231 G C -0.477 174.173 174.900 -0.416 0.000 1.320 231 G CA 0.178 45.218 45.100 -0.100 0.000 0.891 231 G HN 0.507 nan 8.290 nan 0.000 0.573 232 K N 0.252 120.329 120.400 -0.538 0.000 2.668 232 K HA 0.558 4.878 4.320 -0.001 0.000 0.246 232 K C 0.697 177.044 176.600 -0.421 0.000 0.976 232 K CA 0.420 56.264 56.287 -0.738 0.000 0.902 232 K CB 1.434 33.188 32.500 -1.243 0.000 1.172 232 K HN 0.748 nan 8.250 nan 0.000 0.452 233 E N 3.383 123.388 120.200 -0.324 0.000 2.107 233 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 233 E C 0.366 176.875 176.600 -0.151 0.000 0.982 233 E CA 1.448 57.728 56.400 -0.199 0.000 0.809 233 E CB 0.036 29.645 29.700 -0.153 0.000 0.756 233 E HN 0.504 nan 8.360 nan 0.000 0.459 234 K N -0.690 119.576 120.400 -0.224 0.000 2.442 234 K HA -0.028 4.291 4.320 -0.001 0.000 0.198 234 K C 0.224 176.911 176.600 0.145 0.000 1.042 234 K CA 0.636 56.852 56.287 -0.119 0.000 0.958 234 K CB -0.020 32.331 32.500 -0.249 0.000 0.766 234 K HN 0.185 nan 8.250 nan 0.000 0.474 235 F N 1.411 121.275 119.950 -0.143 0.000 2.683 235 F HA 0.098 4.624 4.527 -0.001 0.000 0.306 235 F C -0.420 175.263 175.800 -0.194 0.000 1.102 235 F CA -0.955 56.969 58.000 -0.128 0.000 1.244 235 F CB -0.531 38.319 39.000 -0.250 0.000 1.029 235 F HN 0.025 nan 8.300 nan 0.000 0.545 236 Q N 1.004 120.804 119.800 0.000 0.000 2.397 236 Q HA -0.221 4.118 4.340 -0.001 0.000 0.362 236 Q C -0.959 174.933 176.000 -0.180 0.000 1.324 236 Q CA 0.679 56.443 55.803 -0.064 0.000 1.063 236 Q CB -1.977 26.761 28.738 0.001 0.000 1.185 236 Q HN 0.456 nan 8.270 nan 0.000 0.305 237 I N 2.580 122.990 120.570 -0.266 0.000 2.531 237 I HA 0.334 4.503 4.170 -0.001 0.000 0.283 237 I C -2.060 173.867 176.117 -0.317 0.000 1.083 237 I CA -2.376 58.661 61.300 -0.438 0.000 1.071 237 I CB 1.862 39.590 38.000 -0.453 0.000 1.210 237 I HN 0.352 nan 8.210 nan 0.000 0.450 238 P HA 0.161 nan 4.420 nan 0.000 0.268 238 P C -2.657 174.587 177.300 -0.095 0.000 1.208 238 P CA -0.917 62.099 63.100 -0.139 0.000 0.777 238 P CB -0.277 31.380 31.700 -0.071 0.000 0.875 239 P HA 0.009 nan 4.420 nan 0.000 0.270 239 P C 0.594 177.911 177.300 0.029 0.000 1.223 239 P CA 0.586 63.686 63.100 -0.001 0.000 0.785 239 P CB -0.057 31.642 31.700 -0.002 0.000 0.923 240 N N -0.614 118.117 118.700 0.052 0.000 2.900 240 N HA -0.237 4.502 4.740 -0.001 0.000 0.240 240 N C 0.068 175.638 175.510 0.099 0.000 0.953 240 N CA 1.130 54.221 53.050 0.069 0.000 0.950 240 N CB -1.760 36.763 38.487 0.059 0.000 1.102 240 N HN 0.525 nan 8.380 nan 0.000 0.593 241 A N -0.059 122.821 122.820 0.099 0.000 2.532 241 A HA 0.274 4.593 4.320 -0.001 0.000 0.248 241 A C 0.228 177.932 177.584 0.199 0.000 1.118 241 A CA 0.996 53.139 52.037 0.177 0.000 0.805 241 A CB 0.100 19.108 19.000 0.013 0.000 1.068 241 A HN 0.466 nan 8.150 nan 0.000 0.518 242 E N -1.208 119.164 120.200 0.287 0.000 2.272 242 E HA 0.590 4.939 4.350 -0.001 0.000 0.269 242 E C -1.607 175.161 176.600 0.280 0.000 0.877 242 E CA -0.387 56.150 56.400 0.229 0.000 0.755 242 E CB 1.755 31.563 29.700 0.179 0.000 1.192 242 E HN 0.506 nan 8.360 nan 0.000 0.422 243 L N 1.655 123.017 121.223 0.233 0.000 2.309 243 L HA 0.584 4.923 4.340 -0.001 0.000 0.261 243 L C -0.563 176.420 176.870 0.188 0.000 1.021 243 L CA -0.852 54.123 54.840 0.224 0.000 0.823 243 L CB 1.755 43.913 42.059 0.165 0.000 1.366 243 L HN 0.238 nan 8.230 nan 0.000 0.423 244 K N 0.873 121.343 120.400 0.116 0.000 2.463 244 K HA 0.525 4.845 4.320 -0.001 0.000 0.255 244 K C -1.943 174.608 176.600 -0.081 0.000 0.942 244 K CA -0.531 55.799 56.287 0.071 0.000 0.814 244 K CB 1.215 33.841 32.500 0.209 0.000 1.122 244 K HN 0.456 nan 8.250 nan 0.000 0.425 245 Y N 1.390 121.641 120.300 -0.083 0.000 2.393 245 Y HA 0.204 4.754 4.550 -0.001 0.000 0.341 245 Y C 0.150 175.979 175.900 -0.117 0.000 0.988 245 Y CA -0.587 57.436 58.100 -0.127 0.000 1.078 245 Y CB 2.095 40.484 38.460 -0.119 0.000 1.203 245 Y HN 0.523 nan 8.280 nan 0.000 0.453 246 E N 4.209 124.455 120.200 0.077 0.000 2.597 246 E HA 0.180 4.529 4.350 -0.001 0.000 0.235 246 E C -1.355 175.284 176.600 0.065 0.000 1.155 246 E CA -0.557 55.886 56.400 0.071 0.000 1.199 246 E CB 0.226 29.994 29.700 0.114 0.000 1.409 246 E HN 0.478 nan 8.360 nan 0.000 0.453 247 L N -0.147 121.103 121.223 0.045 0.000 2.350 247 L HA 0.370 4.709 4.340 -0.001 0.000 0.275 247 L C -0.519 176.368 176.870 0.029 0.000 1.099 247 L CA -0.217 54.636 54.840 0.022 0.000 0.808 247 L CB 0.988 43.030 42.059 -0.029 0.000 1.149 247 L HN 0.199 nan 8.230 nan 0.000 0.442 248 H N 4.797 123.776 119.070 -0.152 0.000 2.708 248 H HA 0.344 4.899 4.556 -0.001 0.000 0.320 248 H C -1.169 174.039 175.328 -0.200 0.000 0.991 248 H CA -1.180 54.670 56.048 -0.330 0.000 1.243 248 H CB 1.607 30.995 29.762 -0.622 0.000 1.446 248 H HN 0.764 nan 8.280 nan 0.000 0.502 249 L N 6.820 128.019 121.223 -0.040 0.000 2.462 249 L HA 0.118 4.457 4.340 -0.001 0.000 0.283 249 L C 0.825 177.592 176.870 -0.172 0.000 1.166 249 L CA 0.311 55.089 54.840 -0.104 0.000 0.964 249 L CB -0.130 41.908 42.059 -0.036 0.000 1.294 249 L HN 0.710 nan 8.230 nan 0.000 0.449 250 K N 1.683 121.826 120.400 -0.427 0.000 1.965 250 K HA -0.017 4.302 4.320 -0.001 0.000 0.214 250 K C 0.665 177.227 176.600 -0.064 0.000 1.046 250 K CA 1.578 57.651 56.287 -0.356 0.000 0.944 250 K CB -0.080 32.209 32.500 -0.352 0.000 0.726 250 K HN 0.773 nan 8.250 nan 0.000 0.441 251 S N -1.134 114.562 115.700 -0.008 0.000 2.705 251 S HA 0.665 5.134 4.470 -0.001 0.000 0.280 251 S C -0.784 173.928 174.600 0.186 0.000 1.174 251 S CA -1.039 57.177 58.200 0.028 0.000 0.823 251 S CB 1.514 64.676 63.200 -0.064 0.000 1.162 251 S HN 0.311 nan 8.310 nan 0.000 0.487 252 F N -2.107 117.790 119.950 -0.087 0.000 3.485 252 F HA 0.819 5.345 4.527 -0.001 0.000 0.328 252 F C -1.718 174.037 175.800 -0.074 0.000 1.111 252 F CA -0.608 57.335 58.000 -0.096 0.000 0.847 252 F CB 0.899 39.833 39.000 -0.111 0.000 1.558 252 F HN 0.858 nan 8.300 nan 0.000 0.491 253 E N 1.939 122.253 120.200 0.190 0.000 2.670 253 E HA 0.188 4.537 4.350 -0.001 0.000 0.349 253 E C -1.670 175.016 176.600 0.144 0.000 0.918 253 E CA -0.557 55.867 56.400 0.041 0.000 0.774 253 E CB 1.620 31.305 29.700 -0.025 0.000 1.409 253 E HN 0.771 nan 8.360 nan 0.000 0.397 254 K N 1.063 121.565 120.400 0.171 0.000 2.218 254 K HA 0.343 4.662 4.320 -0.001 0.000 0.250 254 K C 0.039 176.673 176.600 0.056 0.000 1.024 254 K CA 0.687 57.049 56.287 0.124 0.000 0.842 254 K CB 0.339 32.901 32.500 0.103 0.000 1.041 254 K HN 0.472 nan 8.250 nan 0.000 0.522 255 A N 1.603 124.449 122.820 0.042 0.000 2.357 255 A HA 0.279 4.598 4.320 -0.001 0.000 0.295 255 A C -1.136 176.450 177.584 0.004 0.000 1.121 255 A CA -0.868 51.196 52.037 0.044 0.000 0.742 255 A CB 0.938 19.993 19.000 0.092 0.000 1.181 255 A HN 0.479 nan 8.150 nan 0.000 0.454 256 K N 2.184 122.541 120.400 -0.072 0.000 2.427 256 K HA -0.097 4.222 4.320 -0.001 0.000 0.262 256 K C 1.037 177.520 176.600 -0.195 0.000 1.094 256 K CA 0.534 56.692 56.287 -0.216 0.000 1.184 256 K CB 0.207 32.517 32.500 -0.318 0.000 0.796 256 K HN 0.671 nan 8.250 nan 0.000 0.491 257 E N 1.463 121.462 120.200 -0.335 0.000 2.265 257 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 257 E C 0.936 177.421 176.600 -0.192 0.000 0.996 257 E CA 1.180 57.429 56.400 -0.251 0.000 0.832 257 E CB 0.097 29.579 29.700 -0.364 0.000 0.756 257 E HN 0.706 nan 8.360 nan 0.000 0.491 258 S N -1.574 113.892 115.700 -0.391 0.000 1.197 258 S HA -0.127 4.343 4.470 -0.001 0.000 0.254 258 S C 0.813 175.288 174.600 -0.208 0.000 0.565 258 S CA 0.629 58.679 58.200 -0.249 0.000 0.947 258 S CB -1.859 61.398 63.200 0.095 0.000 0.833 258 S HN 0.504 nan 8.310 nan 0.000 0.487 259 W N 3.129 124.401 121.300 -0.046 0.000 2.800 259 W HA 0.393 5.052 4.660 -0.001 0.000 0.249 259 W C 0.502 176.983 176.519 -0.064 0.000 1.294 259 W CA 0.581 57.898 57.345 -0.048 0.000 1.402 259 W CB -0.700 28.743 29.460 -0.027 0.000 1.126 259 W HN 0.362 nan 8.180 nan 0.000 0.652 263 S N -0.382 115.283 115.700 -0.059 0.000 2.368 263 S HA -0.230 4.240 4.470 -0.001 0.000 0.226 263 S C 1.204 175.883 174.600 0.132 0.000 1.044 263 S CA 1.766 59.987 58.200 0.035 0.000 1.062 263 S CB -0.586 62.672 63.200 0.097 0.000 0.931 263 S HN 0.581 nan 8.310 nan 0.000 0.440 264 E N 0.581 120.821 120.200 0.066 0.000 2.038 264 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 264 E C 2.197 178.802 176.600 0.008 0.000 1.000 264 E CA 1.394 57.822 56.400 0.046 0.000 0.803 264 E CB -0.167 29.544 29.700 0.018 0.000 0.750 264 E HN 0.603 nan 8.360 nan 0.000 0.448 265 E N 0.587 120.762 120.200 -0.042 0.000 2.085 265 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 265 E C 2.130 178.653 176.600 -0.128 0.000 0.994 265 E CA 0.989 57.329 56.400 -0.101 0.000 0.801 265 E CB -0.095 29.512 29.700 -0.155 0.000 0.743 265 E HN 0.138 nan 8.360 nan 0.000 0.453 266 K N 0.589 120.926 120.400 -0.105 0.000 2.063 266 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 266 K C 2.231 178.864 176.600 0.056 0.000 1.048 266 K CA 1.076 57.309 56.287 -0.089 0.000 0.928 266 K CB -0.141 32.380 32.500 0.036 0.000 0.713 266 K HN 0.176 nan 8.250 nan 0.000 0.442 267 L N 0.539 121.825 121.223 0.105 0.000 2.179 267 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 267 L C 2.627 179.534 176.870 0.061 0.000 1.096 267 L CA 0.836 55.731 54.840 0.093 0.000 0.779 267 L CB -0.496 41.601 42.059 0.064 0.000 0.922 267 L HN 0.309 nan 8.230 nan 0.000 0.443 268 E N 0.427 120.645 120.200 0.029 0.000 2.012 268 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 268 E C 2.115 178.738 176.600 0.038 0.000 1.007 268 E CA 1.383 57.793 56.400 0.017 0.000 0.816 268 E CB -0.036 29.657 29.700 -0.012 0.000 0.762 268 E HN 0.400 nan 8.360 nan 0.000 0.451 269 Q N 0.324 120.130 119.800 0.009 0.000 2.135 269 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 269 Q C 2.430 178.613 176.000 0.305 0.000 0.981 269 Q CA 1.685 57.535 55.803 0.078 0.000 0.856 269 Q CB -0.276 28.361 28.738 -0.168 0.000 0.902 269 Q HN 0.267 nan 8.270 nan 0.000 0.425 270 S N 0.223 116.122 115.700 0.331 0.000 2.402 270 S HA -0.079 4.390 4.470 -0.001 0.000 0.229 270 S C 2.021 176.734 174.600 0.188 0.000 1.021 270 S CA 1.363 59.781 58.200 0.363 0.000 0.974 270 S CB -0.201 63.192 63.200 0.322 0.000 0.800 270 S HN 0.405 nan 8.310 nan 0.000 0.484 271 T N 2.598 117.230 114.554 0.132 0.000 2.777 271 T HA 0.101 4.450 4.350 -0.001 0.000 0.266 271 T C 1.747 176.493 174.700 0.076 0.000 1.040 271 T CA 0.845 62.995 62.100 0.084 0.000 1.141 271 T CB -0.335 68.566 68.868 0.055 0.000 0.868 271 T HN 0.284 nan 8.240 nan 0.000 0.444 272 I N 1.355 121.976 120.570 0.085 0.000 2.099 272 I HA -0.170 3.999 4.170 -0.001 0.000 0.239 272 I C 2.669 178.823 176.117 0.062 0.000 1.066 272 I CA 1.237 62.577 61.300 0.067 0.000 1.324 272 I CB -0.494 37.550 38.000 0.073 0.000 1.037 272 I HN 0.147 nan 8.210 nan 0.000 0.401 273 V N 0.167 120.139 119.914 0.097 0.000 2.759 273 V HA -0.259 3.860 4.120 -0.001 0.000 0.256 273 V C 2.395 178.455 176.094 -0.057 0.000 1.080 273 V CA 1.962 64.271 62.300 0.015 0.000 1.101 273 V CB -0.722 31.084 31.823 -0.027 0.000 0.698 273 V HN 0.444 nan 8.190 nan 0.000 0.477 274 K N 0.560 120.971 120.400 0.019 0.000 2.103 274 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 274 K C 2.272 178.892 176.600 0.035 0.000 1.048 274 K CA 2.274 58.602 56.287 0.068 0.000 0.930 274 K CB -0.421 32.154 32.500 0.125 0.000 0.716 274 K HN 0.719 nan 8.250 nan 0.000 0.444 275 E N 1.627 121.838 120.200 0.018 0.000 2.047 275 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 275 E C 1.914 178.492 176.600 -0.037 0.000 0.987 275 E CA 1.495 57.897 56.400 0.004 0.000 0.799 275 E CB -0.549 29.151 29.700 0.001 0.000 0.752 275 E HN 0.509 nan 8.360 nan 0.000 0.449 276 R N -0.237 120.228 120.500 -0.059 0.000 2.117 276 R HA -0.077 4.262 4.340 -0.001 0.000 0.243 276 R C 2.812 179.075 176.300 -0.061 0.000 1.143 276 R CA 1.041 57.083 56.100 -0.097 0.000 0.968 276 R CB -0.739 29.567 30.300 0.010 0.000 0.863 276 R HN 0.457 nan 8.270 nan 0.000 0.444 277 G N 0.813 109.520 108.800 -0.156 0.000 2.553 277 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.218 277 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.218 277 G C 1.377 176.331 174.900 0.091 0.000 1.195 277 G CA 1.631 46.546 45.100 -0.309 0.000 0.779 277 G HN 0.248 nan 8.290 nan 0.000 0.577 278 T N 0.480 115.102 114.554 0.113 0.000 2.624 278 T HA -0.230 4.120 4.350 -0.001 0.000 0.266 278 T C 2.465 177.237 174.700 0.121 0.000 1.050 278 T CA 1.894 64.069 62.100 0.125 0.000 1.163 278 T CB -0.485 68.417 68.868 0.058 0.000 0.861 278 T HN 0.073 nan 8.240 nan 0.000 0.443 279 V N -0.315 119.591 119.914 -0.015 0.000 2.270 279 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 279 V C 2.007 178.066 176.094 -0.059 0.000 1.043 279 V CA 1.630 63.876 62.300 -0.091 0.000 1.014 279 V CB -0.847 30.819 31.823 -0.262 0.000 0.645 279 V HN 0.583 nan 8.190 nan 0.000 0.447 280 Y N -0.926 119.378 120.300 0.007 0.000 2.193 280 Y HA -0.319 4.230 4.550 -0.001 0.000 0.285 280 Y C 2.302 178.169 175.900 -0.055 0.000 1.166 280 Y CA 2.281 60.358 58.100 -0.038 0.000 1.181 280 Y CB -0.458 37.976 38.460 -0.044 0.000 0.976 280 Y HN 0.274 nan 8.280 nan 0.000 0.520 281 F N 0.855 120.844 119.950 0.065 0.000 2.128 281 F HA -0.133 4.393 4.527 -0.001 0.000 0.295 281 F C 2.451 178.216 175.800 -0.060 0.000 1.100 281 F CA 1.442 59.447 58.000 0.007 0.000 1.260 281 F CB -0.281 38.822 39.000 0.172 0.000 1.009 281 F HN -0.217 nan 8.300 nan 0.000 0.476 282 K N 0.646 121.201 120.400 0.257 0.000 2.089 282 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 282 K C 1.402 177.958 176.600 -0.074 0.000 1.048 282 K CA 2.160 58.520 56.287 0.122 0.000 0.926 282 K CB -0.325 32.230 32.500 0.093 0.000 0.714 282 K HN 0.448 nan 8.250 nan 0.000 0.448 283 E N -0.930 119.203 120.200 -0.112 0.000 2.463 283 E HA 0.026 4.375 4.350 -0.001 0.000 0.191 283 E C 0.760 177.198 176.600 -0.270 0.000 1.083 283 E CA 0.346 56.661 56.400 -0.142 0.000 0.872 283 E CB 0.189 29.838 29.700 -0.086 0.000 0.966 283 E HN 0.609 nan 8.360 nan 0.000 0.491 284 G N 2.273 110.754 108.800 -0.531 0.000 2.168 284 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.263 284 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.263 284 G C 0.382 174.764 174.900 -0.863 0.000 0.977 284 G CA 0.391 44.970 45.100 -0.867 0.000 0.659 284 G HN 0.189 nan 8.290 nan 0.000 0.533 285 K N 0.755 120.844 120.400 -0.519 0.000 2.502 285 K HA 0.487 4.807 4.320 -0.001 0.000 0.244 285 K C 1.211 177.661 176.600 -0.250 0.000 1.249 285 K CA -0.432 55.694 56.287 -0.268 0.000 1.193 285 K CB -0.405 32.073 32.500 -0.037 0.000 1.674 285 K HN 0.522 nan 8.250 nan 0.000 0.302 286 Y N 0.704 120.976 120.300 -0.047 0.000 2.128 286 Y HA -0.313 4.236 4.550 -0.001 0.000 0.284 286 Y C 1.872 177.758 175.900 -0.024 0.000 1.154 286 Y CA 1.046 59.139 58.100 -0.013 0.000 1.149 286 Y CB -0.031 38.400 38.460 -0.050 0.000 0.976 286 Y HN 0.192 nan 8.280 nan 0.000 0.505 287 K N 0.436 120.882 120.400 0.078 0.000 2.074 287 K HA -0.261 4.058 4.320 -0.001 0.000 0.209 287 K C 1.972 178.527 176.600 -0.075 0.000 1.048 287 K CA 1.716 58.004 56.287 0.001 0.000 0.926 287 K CB -0.521 31.965 32.500 -0.022 0.000 0.713 287 K HN 0.523 nan 8.250 nan 0.000 0.444 288 Q N -0.033 119.675 119.800 -0.152 0.000 2.167 288 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 288 Q C 2.086 177.882 176.000 -0.340 0.000 0.970 288 Q CA 1.184 56.764 55.803 -0.373 0.000 0.855 288 Q CB -0.093 28.284 28.738 -0.603 0.000 0.911 288 Q HN 0.364 nan 8.270 nan 0.000 0.438 289 A N 0.559 123.337 122.820 -0.069 0.000 1.902 289 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 289 A C 1.986 179.580 177.584 0.016 0.000 1.181 289 A CA 1.013 53.094 52.037 0.073 0.000 0.623 289 A CB -0.613 18.610 19.000 0.372 0.000 0.818 289 A HN 0.310 nan 8.150 nan 0.000 0.443 290 L N -0.325 120.923 121.223 0.043 0.000 2.012 290 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 290 L C 2.531 179.377 176.870 -0.040 0.000 1.073 290 L CA 1.301 56.158 54.840 0.029 0.000 0.748 290 L CB -0.649 41.395 42.059 -0.025 0.000 0.891 290 L HN 0.395 nan 8.230 nan 0.000 0.431 291 L N -0.965 120.192 121.223 -0.110 0.000 2.079 291 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 291 L C 2.844 179.597 176.870 -0.195 0.000 1.081 291 L CA 1.075 55.830 54.840 -0.141 0.000 0.752 291 L CB -0.775 41.187 42.059 -0.162 0.000 0.896 291 L HN 0.405 nan 8.230 nan 0.000 0.433 292 Q N -0.314 119.334 119.800 -0.254 0.000 1.990 292 Q HA -0.172 4.168 4.340 -0.001 0.000 0.200 292 Q C 2.214 178.002 176.000 -0.354 0.000 0.980 292 Q CA 1.878 57.478 55.803 -0.338 0.000 0.832 292 Q CB -0.660 27.820 28.738 -0.429 0.000 0.897 292 Q HN 0.550 nan 8.270 nan 0.000 0.427 293 Y N 1.295 121.530 120.300 -0.108 0.000 2.145 293 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 293 Y C 2.535 178.332 175.900 -0.173 0.000 1.145 293 Y CA 1.045 59.067 58.100 -0.130 0.000 1.148 293 Y CB -0.119 38.278 38.460 -0.105 0.000 0.981 293 Y HN 0.089 nan 8.280 nan 0.000 0.507 294 K N 0.635 121.031 120.400 -0.006 0.000 2.059 294 K HA -0.255 4.065 4.320 -0.001 0.000 0.212 294 K C 1.947 178.438 176.600 -0.182 0.000 1.050 294 K CA 1.874 58.124 56.287 -0.062 0.000 0.927 294 K CB -0.243 32.230 32.500 -0.044 0.000 0.714 294 K HN 0.298 nan 8.250 nan 0.000 0.447 295 K N 0.702 120.911 120.400 -0.318 0.000 2.034 295 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 295 K C 2.168 178.362 176.600 -0.676 0.000 1.051 295 K CA 1.778 57.671 56.287 -0.655 0.000 0.931 295 K CB -0.376 31.587 32.500 -0.895 0.000 0.715 295 K HN 0.145 nan 8.250 nan 0.000 0.446 296 I N 0.615 120.959 120.570 -0.377 0.000 2.091 296 I HA -0.335 3.834 4.170 -0.001 0.000 0.239 296 I C 2.354 178.465 176.117 -0.009 0.000 1.061 296 I CA 1.302 62.539 61.300 -0.104 0.000 1.317 296 I CB -0.436 37.572 38.000 0.012 0.000 1.031 296 I HN -0.037 nan 8.210 nan 0.000 0.401 297 V N 0.159 120.037 119.914 -0.061 0.000 2.380 297 V HA -0.359 3.760 4.120 -0.001 0.000 0.251 297 V C 2.626 178.760 176.094 0.067 0.000 1.063 297 V CA 2.344 64.631 62.300 -0.022 0.000 1.055 297 V CB -0.663 31.106 31.823 -0.090 0.000 0.657 297 V HN 0.539 nan 8.190 nan 0.000 0.455 298 S N -1.315 114.388 115.700 0.004 0.000 2.348 298 S HA -0.217 4.252 4.470 -0.001 0.000 0.221 298 S C 1.731 176.466 174.600 0.224 0.000 1.033 298 S CA 1.718 59.956 58.200 0.064 0.000 1.010 298 S CB -0.414 62.758 63.200 -0.046 0.000 0.891 298 S HN 0.651 nan 8.310 nan 0.000 0.442 299 W N 1.425 122.773 121.300 0.080 0.000 2.325 299 W HA 0.077 4.737 4.660 -0.001 0.000 0.299 299 W C 1.189 177.792 176.519 0.139 0.000 1.215 299 W CA 0.443 57.840 57.345 0.088 0.000 1.244 299 W CB -1.141 28.361 29.460 0.069 0.000 1.140 299 W HN 0.311 nan 8.180 nan 0.000 0.523 300 L N 0.525 121.993 121.223 0.407 0.000 3.064 300 L HA 0.191 4.530 4.340 -0.001 0.000 0.233 300 L C 1.477 178.536 176.870 0.316 0.000 1.333 300 L CA 0.074 55.143 54.840 0.382 0.000 1.140 300 L CB -0.291 41.964 42.059 0.326 0.000 1.519 300 L HN -0.062 nan 8.230 nan 0.000 0.493 301 E N -0.389 120.000 120.200 0.316 0.000 2.207 301 E HA -0.036 4.313 4.350 -0.001 0.000 0.197 301 E C 1.164 177.982 176.600 0.363 0.000 0.914 301 E CA 0.499 57.095 56.400 0.327 0.000 0.914 301 E CB 0.284 30.201 29.700 0.362 0.000 0.893 301 E HN 0.408 nan 8.360 nan 0.000 0.479 302 Y N 0.843 121.212 120.300 0.114 0.000 2.498 302 Y HA 0.247 4.796 4.550 -0.001 0.000 0.259 302 Y C 0.502 176.423 175.900 0.036 0.000 1.086 302 Y CA -0.021 58.124 58.100 0.075 0.000 1.287 302 Y CB 0.641 39.140 38.460 0.065 0.000 1.146 302 Y HN -0.068 nan 8.280 nan 0.000 0.523 303 E N 1.408 121.707 120.200 0.165 0.000 2.406 303 E HA -0.006 4.344 4.350 -0.001 0.000 0.258 303 E C 0.486 176.964 176.600 -0.203 0.000 1.043 303 E CA 0.559 56.911 56.400 -0.080 0.000 0.929 303 E CB 0.563 30.161 29.700 -0.170 0.000 0.969 303 E HN 0.302 nan 8.360 nan 0.000 0.462 304 S N 1.389 116.951 115.700 -0.230 0.000 2.960 304 S HA 0.081 4.551 4.470 -0.001 0.000 0.256 304 S C 1.017 175.524 174.600 -0.155 0.000 1.017 304 S CA -0.328 57.810 58.200 -0.104 0.000 1.144 304 S CB 0.333 63.558 63.200 0.042 0.000 1.109 304 S HN 0.207 nan 8.310 nan 0.000 0.638 305 S N 1.654 117.164 115.700 -0.316 0.000 2.528 305 S HA 0.167 4.636 4.470 -0.001 0.000 0.244 305 S C 0.486 175.028 174.600 -0.097 0.000 0.982 305 S CA 0.155 58.248 58.200 -0.179 0.000 0.953 305 S CB -0.709 62.377 63.200 -0.190 0.000 0.754 305 S HN 0.655 nan 8.310 nan 0.000 0.529 306 F N 2.297 122.263 119.950 0.027 0.000 2.703 306 F HA -0.108 4.419 4.527 -0.001 0.000 0.324 306 F C 1.409 177.220 175.800 0.018 0.000 1.174 306 F CA 0.414 58.428 58.000 0.023 0.000 1.367 306 F CB 0.265 39.281 39.000 0.027 0.000 1.065 306 F HN 0.063 nan 8.300 nan 0.000 0.633 307 S N -0.564 115.292 115.700 0.259 0.000 2.474 307 S HA 0.332 4.801 4.470 -0.001 0.000 0.224 307 S C -0.178 174.474 174.600 0.087 0.000 1.209 307 S CA -0.297 57.983 58.200 0.132 0.000 1.212 307 S CB -0.133 63.127 63.200 0.100 0.000 1.137 307 S HN 0.897 nan 8.310 nan 0.000 0.446 308 N N 2.295 121.045 118.700 0.083 0.000 1.978 308 N HA -0.416 4.323 4.740 -0.001 0.000 0.217 308 N C 1.241 176.758 175.510 0.011 0.000 0.677 308 N CA 2.363 55.437 53.050 0.040 0.000 4.021 308 N CB -1.409 37.099 38.487 0.035 0.000 0.740 308 N HN 0.795 nan 8.380 nan 0.000 0.276 309 E N 1.308 121.516 120.200 0.015 0.000 2.046 309 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 309 E C 1.356 177.937 176.600 -0.032 0.000 0.982 309 E CA 1.381 57.779 56.400 -0.004 0.000 0.800 309 E CB -0.282 29.423 29.700 0.008 0.000 0.756 309 E HN 0.565 nan 8.360 nan 0.000 0.449 310 E N 1.287 121.478 120.200 -0.014 0.000 2.031 310 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 310 E C 2.266 178.694 176.600 -0.287 0.000 0.994 310 E CA 1.086 57.439 56.400 -0.079 0.000 0.800 310 E CB -0.241 29.520 29.700 0.101 0.000 0.752 310 E HN 0.409 nan 8.360 nan 0.000 0.447 311 A N 1.454 124.159 122.820 -0.191 0.000 1.986 311 A HA -0.281 4.039 4.320 -0.001 0.000 0.220 311 A C 2.073 179.539 177.584 -0.196 0.000 1.171 311 A CA 1.482 53.372 52.037 -0.246 0.000 0.640 311 A CB -0.469 18.536 19.000 0.009 0.000 0.811 311 A HN 0.218 nan 8.150 nan 0.000 0.451 312 Q N -0.464 119.265 119.800 -0.118 0.000 2.079 312 Q HA -0.183 4.156 4.340 -0.001 0.000 0.200 312 Q C 2.042 177.976 176.000 -0.110 0.000 0.974 312 Q CA 1.718 57.470 55.803 -0.084 0.000 0.840 312 Q CB -0.182 28.527 28.738 -0.048 0.000 0.898 312 Q HN 0.739 nan 8.270 nan 0.000 0.430 313 K N 0.497 120.811 120.400 -0.143 0.000 2.025 313 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 313 K C 2.127 178.621 176.600 -0.176 0.000 1.049 313 K CA 1.100 57.308 56.287 -0.132 0.000 0.933 313 K CB -0.205 32.223 32.500 -0.120 0.000 0.714 313 K HN 0.088 nan 8.250 nan 0.000 0.438 314 A N 1.567 124.181 122.820 -0.343 0.000 1.940 314 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 314 A C 2.223 179.715 177.584 -0.154 0.000 1.176 314 A CA 1.853 53.681 52.037 -0.349 0.000 0.631 314 A CB -0.559 17.946 19.000 -0.825 0.000 0.814 314 A HN 0.337 nan 8.150 nan 0.000 0.446 315 Q N -0.029 119.690 119.800 -0.135 0.000 2.002 315 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 315 Q C 2.098 178.080 176.000 -0.030 0.000 0.988 315 Q CA 2.561 58.333 55.803 -0.052 0.000 0.843 315 Q CB -0.629 28.083 28.738 -0.043 0.000 0.908 315 Q HN 0.536 nan 8.270 nan 0.000 0.420 316 A N 0.217 123.011 122.820 -0.042 0.000 1.940 316 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 316 A C 2.175 179.746 177.584 -0.022 0.000 1.176 316 A CA 1.587 53.608 52.037 -0.027 0.000 0.631 316 A CB -0.869 18.113 19.000 -0.030 0.000 0.814 316 A HN 0.490 nan 8.150 nan 0.000 0.446 317 L N -1.235 119.973 121.223 -0.026 0.000 1.994 317 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 317 L C 2.918 179.779 176.870 -0.014 0.000 1.071 317 L CA 1.645 56.481 54.840 -0.006 0.000 0.745 317 L CB -0.437 41.628 42.059 0.011 0.000 0.892 317 L HN 0.355 nan 8.230 nan 0.000 0.431 318 R N -0.535 119.961 120.500 -0.007 0.000 2.096 318 R HA -0.245 4.094 4.340 -0.001 0.000 0.240 318 R C 2.177 178.476 176.300 -0.002 0.000 1.139 318 R CA 1.701 57.792 56.100 -0.015 0.000 0.952 318 R CB -0.723 29.614 30.300 0.062 0.000 0.854 318 R HN 0.191 nan 8.270 nan 0.000 0.436 319 L N 0.758 122.002 121.223 0.035 0.000 1.989 319 L HA -0.148 4.191 4.340 -0.001 0.000 0.211 319 L C 2.245 179.111 176.870 -0.006 0.000 1.071 319 L CA 2.191 57.059 54.840 0.047 0.000 0.749 319 L CB -0.768 41.305 42.059 0.022 0.000 0.890 319 L HN 0.161 nan 8.230 nan 0.000 0.431 320 A N -1.725 121.069 122.820 -0.042 0.000 1.972 320 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 320 A C 2.367 179.847 177.584 -0.175 0.000 1.169 320 A CA 1.813 53.797 52.037 -0.088 0.000 0.635 320 A CB -0.813 18.151 19.000 -0.060 0.000 0.810 320 A HN 0.555 nan 8.150 nan 0.000 0.446 321 S N -0.963 114.640 115.700 -0.162 0.000 2.368 321 S HA -0.113 4.356 4.470 -0.001 0.000 0.224 321 S C 1.897 176.307 174.600 -0.317 0.000 1.029 321 S CA 1.062 59.112 58.200 -0.250 0.000 0.988 321 S CB -0.472 62.610 63.200 -0.196 0.000 0.838 321 S HN 0.715 nan 8.310 nan 0.000 0.462 322 H N 1.135 120.151 119.070 -0.090 0.000 2.428 322 H HA 0.145 4.700 4.556 -0.001 0.000 0.296 322 H C 2.050 177.312 175.328 -0.109 0.000 1.062 322 H CA 0.825 56.830 56.048 -0.071 0.000 1.350 322 H CB -0.358 29.386 29.762 -0.030 0.000 1.403 322 H HN 0.318 nan 8.280 nan 0.000 0.533 323 L N 0.445 121.649 121.223 -0.031 0.000 2.141 323 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 323 L C 2.082 178.840 176.870 -0.187 0.000 1.094 323 L CA 0.711 55.500 54.840 -0.086 0.000 0.763 323 L CB -0.257 41.745 42.059 -0.095 0.000 0.908 323 L HN 0.188 nan 8.230 nan 0.000 0.437 324 N N 0.336 118.819 118.700 -0.362 0.000 2.171 324 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 324 N C 2.007 177.286 175.510 -0.385 0.000 1.021 324 N CA 1.048 53.771 53.050 -0.546 0.000 0.854 324 N CB -0.241 37.541 38.487 -1.176 0.000 0.994 324 N HN 0.269 nan 8.380 nan 0.000 0.426 325 L N 1.016 122.051 121.223 -0.314 0.000 2.042 325 L HA -0.158 4.182 4.340 -0.001 0.000 0.210 325 L C 2.457 179.286 176.870 -0.068 0.000 1.076 325 L CA 1.304 56.046 54.840 -0.165 0.000 0.749 325 L CB -0.599 41.453 42.059 -0.011 0.000 0.893 325 L HN 0.104 nan 8.230 nan 0.000 0.432 326 A N -0.589 122.242 122.820 0.019 0.000 1.948 326 A HA -0.294 4.025 4.320 -0.001 0.000 0.220 326 A C 2.334 179.941 177.584 0.038 0.000 1.177 326 A CA 2.161 54.242 52.037 0.072 0.000 0.636 326 A CB -0.517 18.498 19.000 0.025 0.000 0.815 326 A HN 0.396 nan 8.150 nan 0.000 0.449 327 M N -0.984 118.601 119.600 -0.025 0.000 2.077 327 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 327 M C 2.315 178.676 176.300 0.100 0.000 1.070 327 M CA 1.893 57.208 55.300 0.025 0.000 1.125 327 M CB -0.352 32.193 32.600 -0.092 0.000 1.339 327 M HN 0.593 nan 8.290 nan 0.000 0.409 328 C N -0.534 118.822 119.300 0.093 0.000 2.429 328 C HA -0.168 4.292 4.460 -0.001 0.000 0.277 328 C C 2.604 177.517 174.990 -0.130 0.000 1.262 328 C CA 0.603 59.669 59.018 0.080 0.000 1.733 328 C CB -1.817 25.991 27.740 0.113 0.000 2.010 328 C HN 0.529 nan 8.230 nan 0.000 0.483 329 H N 0.542 119.593 119.070 -0.032 0.000 2.387 329 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 329 H C 2.278 177.477 175.328 -0.214 0.000 1.090 329 H CA 1.288 57.271 56.048 -0.109 0.000 1.332 329 H CB -0.558 29.159 29.762 -0.075 0.000 1.386 329 H HN 0.472 nan 8.280 nan 0.000 0.516 330 L N 0.604 121.817 121.223 -0.016 0.000 2.046 330 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 330 L C 2.353 179.119 176.870 -0.173 0.000 1.077 330 L CA 1.155 55.965 54.840 -0.049 0.000 0.747 330 L CB -0.174 41.943 42.059 0.097 0.000 0.896 330 L HN 0.143 nan 8.230 nan 0.000 0.432 331 K N -0.049 120.193 120.400 -0.263 0.000 2.439 331 K HA -0.027 4.292 4.320 -0.001 0.000 0.197 331 K C 1.733 178.026 176.600 -0.512 0.000 1.041 331 K CA 0.810 56.804 56.287 -0.488 0.000 0.970 331 K CB 0.141 32.020 32.500 -1.036 0.000 0.773 331 K HN 0.379 nan 8.250 nan 0.000 0.479 332 L N 0.379 121.365 121.223 -0.394 0.000 2.585 332 L HA 0.031 4.371 4.340 -0.001 0.000 0.226 332 L C -0.140 176.538 176.870 -0.319 0.000 1.113 332 L CA 0.142 54.821 54.840 -0.268 0.000 0.876 332 L CB -0.062 41.912 42.059 -0.142 0.000 1.072 332 L HN 0.182 nan 8.230 nan 0.000 0.468 333 Q N -0.263 119.224 119.800 -0.523 0.000 2.463 333 Q HA -0.208 4.132 4.340 -0.001 0.000 0.299 333 Q C 0.198 175.642 176.000 -0.927 0.000 1.353 333 Q CA 0.515 55.687 55.803 -1.052 0.000 0.828 333 Q CB -1.611 26.779 28.738 -0.580 0.000 1.157 333 Q HN 0.457 nan 8.270 nan 0.000 0.436 334 A N 0.067 122.499 122.820 -0.647 0.000 3.158 334 A HA 0.549 4.868 4.320 -0.001 0.000 0.319 334 A C 0.412 177.812 177.584 -0.306 0.000 1.204 334 A CA -0.607 51.225 52.037 -0.341 0.000 0.992 334 A CB -0.440 18.475 19.000 -0.142 0.000 1.110 334 A HN 0.448 nan 8.150 nan 0.000 0.519 335 F N 0.298 120.211 119.950 -0.061 0.000 2.250 335 F HA -0.217 4.310 4.527 -0.001 0.000 0.301 335 F C 2.419 178.147 175.800 -0.120 0.000 1.077 335 F CA 1.672 59.624 58.000 -0.081 0.000 1.348 335 F CB -0.006 38.951 39.000 -0.071 0.000 1.040 335 F HN 0.454 nan 8.300 nan 0.000 0.509 336 S N 0.056 115.772 115.700 0.026 0.000 2.377 336 S HA -0.060 4.409 4.470 -0.001 0.000 0.223 336 S C 2.370 176.896 174.600 -0.123 0.000 1.030 336 S CA 0.729 58.905 58.200 -0.040 0.000 0.970 336 S CB -0.557 62.617 63.200 -0.044 0.000 0.830 336 S HN 0.366 nan 8.310 nan 0.000 0.473 337 A N 2.151 124.824 122.820 -0.245 0.000 1.883 337 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 337 A C 2.406 179.823 177.584 -0.279 0.000 1.186 337 A CA 1.847 53.597 52.037 -0.478 0.000 0.624 337 A CB -1.333 16.936 19.000 -1.219 0.000 0.822 337 A HN 0.515 nan 8.150 nan 0.000 0.444 338 A N -0.008 122.739 122.820 -0.121 0.000 1.892 338 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 338 A C 2.140 179.710 177.584 -0.023 0.000 1.188 338 A CA 1.821 53.885 52.037 0.044 0.000 0.631 338 A CB -0.728 18.335 19.000 0.106 0.000 0.822 338 A HN 0.547 nan 8.150 nan 0.000 0.447 339 I N -0.629 119.895 120.570 -0.077 0.000 2.252 339 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 339 I C 2.519 178.583 176.117 -0.089 0.000 1.102 339 I CA 1.572 62.797 61.300 -0.126 0.000 1.385 339 I CB -0.545 37.353 38.000 -0.170 0.000 1.064 339 I HN 0.441 nan 8.210 nan 0.000 0.414 340 E N 0.580 120.730 120.200 -0.083 0.000 2.051 340 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 340 E C 2.369 178.923 176.600 -0.076 0.000 0.991 340 E CA 1.532 57.887 56.400 -0.075 0.000 0.799 340 E CB -0.135 29.521 29.700 -0.074 0.000 0.748 340 E HN 0.347 nan 8.360 nan 0.000 0.449 341 S N 0.501 116.184 115.700 -0.029 0.000 2.359 341 S HA -0.185 4.284 4.470 -0.001 0.000 0.224 341 S C 2.206 176.787 174.600 -0.032 0.000 1.035 341 S CA 0.999 59.214 58.200 0.026 0.000 1.018 341 S CB -0.334 62.965 63.200 0.166 0.000 0.876 341 S HN 0.387 nan 8.310 nan 0.000 0.448 342 C N 2.114 121.393 119.300 -0.034 0.000 2.413 342 C HA -0.061 4.399 4.460 -0.001 0.000 0.276 342 C C 2.599 177.547 174.990 -0.070 0.000 1.248 342 C CA 0.531 59.520 59.018 -0.048 0.000 1.742 342 C CB -1.612 26.089 27.740 -0.066 0.000 2.017 342 C HN 0.576 nan 8.230 nan 0.000 0.481 343 N N 1.261 119.910 118.700 -0.084 0.000 2.069 343 N HA -0.115 4.624 4.740 -0.001 0.000 0.191 343 N C 1.689 177.124 175.510 -0.126 0.000 1.031 343 N CA 1.180 54.180 53.050 -0.084 0.000 0.852 343 N CB -0.452 37.992 38.487 -0.072 0.000 1.018 343 N HN 0.504 nan 8.380 nan 0.000 0.423 344 K N 1.180 121.444 120.400 -0.226 0.000 2.152 344 K HA -0.004 4.315 4.320 -0.001 0.000 0.206 344 K C 1.917 178.356 176.600 -0.268 0.000 1.048 344 K CA 0.871 56.926 56.287 -0.386 0.000 0.933 344 K CB -0.471 31.445 32.500 -0.972 0.000 0.721 344 K HN 0.198 nan 8.250 nan 0.000 0.447 345 A N 1.490 124.220 122.820 -0.150 0.000 1.854 345 A HA -0.056 4.264 4.320 -0.001 0.000 0.214 345 A C 2.321 179.895 177.584 -0.016 0.000 1.192 345 A CA 0.928 52.958 52.037 -0.013 0.000 0.611 345 A CB -0.616 18.395 19.000 0.018 0.000 0.832 345 A HN 0.171 nan 8.150 nan 0.000 0.442 346 L N -0.128 121.076 121.223 -0.031 0.000 2.187 346 L HA -0.204 4.135 4.340 -0.001 0.000 0.213 346 L C 2.572 179.434 176.870 -0.015 0.000 1.100 346 L CA 1.715 56.545 54.840 -0.016 0.000 0.765 346 L CB -0.565 41.482 42.059 -0.020 0.000 0.904 346 L HN 0.702 nan 8.230 nan 0.000 0.437 347 E N 0.750 120.931 120.200 -0.031 0.000 2.338 347 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 347 E C 1.996 178.592 176.600 -0.006 0.000 1.007 347 E CA 0.720 57.106 56.400 -0.023 0.000 0.849 347 E CB 0.126 29.801 29.700 -0.040 0.000 0.774 347 E HN 0.573 nan 8.360 nan 0.000 0.506 348 L N -0.073 121.151 121.223 0.002 0.000 2.556 348 L HA 0.187 4.526 4.340 -0.001 0.000 0.226 348 L C 0.324 177.204 176.870 0.016 0.000 1.089 348 L CA 0.071 54.922 54.840 0.018 0.000 0.864 348 L CB 0.667 42.751 42.059 0.041 0.000 1.067 348 L HN 0.036 nan 8.230 nan 0.000 0.477 349 D N -0.914 119.494 120.400 0.014 0.000 2.634 349 D HA 0.024 4.663 4.640 -0.001 0.000 0.236 349 D C 0.896 177.210 176.300 0.022 0.000 1.323 349 D CA 0.082 54.094 54.000 0.020 0.000 0.884 349 D CB 0.724 41.537 40.800 0.022 0.000 1.496 349 D HN -0.017 nan 8.370 nan 0.000 0.525 350 S N 1.554 117.266 115.700 0.020 0.000 2.488 350 S HA -0.130 4.340 4.470 -0.001 0.000 0.246 350 S C 1.151 175.776 174.600 0.041 0.000 0.992 350 S CA 0.644 58.857 58.200 0.021 0.000 0.963 350 S CB 0.041 63.249 63.200 0.014 0.000 0.754 350 S HN 0.406 nan 8.310 nan 0.000 0.519 351 N N 1.204 119.941 118.700 0.062 0.000 2.184 351 N HA 0.125 4.864 4.740 -0.001 0.000 0.206 351 N C -0.174 175.439 175.510 0.171 0.000 1.151 351 N CA -0.109 53.010 53.050 0.116 0.000 0.878 351 N CB -0.206 38.346 38.487 0.109 0.000 1.014 351 N HN 0.415 nan 8.380 nan 0.000 0.512 352 N N 2.214 120.965 118.700 0.085 0.000 2.138 352 N HA -0.152 4.587 4.740 -0.001 0.000 0.271 352 N C 1.030 176.521 175.510 -0.033 0.000 1.272 352 N CA 0.659 53.727 53.050 0.030 0.000 0.819 352 N CB 0.918 39.404 38.487 -0.002 0.000 1.052 352 N HN 0.305 nan 8.380 nan 0.000 0.479 353 E N 3.573 123.640 120.200 -0.221 0.000 2.107 353 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 353 E C 1.121 177.592 176.600 -0.215 0.000 0.982 353 E CA 0.961 57.078 56.400 -0.471 0.000 0.809 353 E CB 0.275 29.404 29.700 -0.953 0.000 0.756 353 E HN 0.579 nan 8.360 nan 0.000 0.459 354 K N -0.168 120.142 120.400 -0.150 0.000 2.031 354 K HA -0.007 4.312 4.320 -0.001 0.000 0.205 354 K C 2.230 178.796 176.600 -0.057 0.000 1.049 354 K CA 0.867 57.101 56.287 -0.088 0.000 0.939 354 K CB -0.354 32.096 32.500 -0.083 0.000 0.717 354 K HN 0.174 nan 8.250 nan 0.000 0.438 355 G N 2.201 110.970 108.800 -0.052 0.000 2.574 355 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 355 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 355 G C 1.519 176.393 174.900 -0.044 0.000 1.173 355 G CA 1.219 46.296 45.100 -0.039 0.000 0.772 355 G HN 0.102 nan 8.290 nan 0.000 0.585 356 L N 0.465 121.666 121.223 -0.036 0.000 2.046 356 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 356 L C 3.260 180.083 176.870 -0.079 0.000 1.077 356 L CA 1.361 56.174 54.840 -0.045 0.000 0.747 356 L CB -0.408 41.650 42.059 -0.001 0.000 0.896 356 L HN 0.190 nan 8.230 nan 0.000 0.432 357 S N -0.250 115.435 115.700 -0.025 0.000 2.348 357 S HA -0.171 4.298 4.470 -0.001 0.000 0.221 357 S C 2.049 176.668 174.600 0.033 0.000 1.033 357 S CA 1.288 59.520 58.200 0.053 0.000 1.010 357 S CB -0.278 62.968 63.200 0.076 0.000 0.891 357 S HN 0.357 nan 8.310 nan 0.000 0.442 358 R N 0.695 121.196 120.500 0.002 0.000 2.115 358 R HA 0.055 4.395 4.340 -0.001 0.000 0.230 358 R C 2.546 178.813 176.300 -0.055 0.000 1.111 358 R CA 0.929 57.032 56.100 0.005 0.000 0.976 358 R CB -0.177 30.124 30.300 0.001 0.000 0.870 358 R HN 0.275 nan 8.270 nan 0.000 0.445 359 R N 0.281 120.712 120.500 -0.116 0.000 2.090 359 R HA -0.061 4.279 4.340 -0.001 0.000 0.228 359 R C 2.244 178.364 176.300 -0.300 0.000 1.110 359 R CA 1.320 57.287 56.100 -0.223 0.000 0.973 359 R CB -0.290 29.899 30.300 -0.184 0.000 0.869 359 R HN 0.297 nan 8.270 nan 0.000 0.440 360 G N 0.839 109.450 108.800 -0.315 0.000 2.418 360 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 360 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 360 G C 1.124 175.877 174.900 -0.246 0.000 1.158 360 G CA 0.475 45.202 45.100 -0.622 0.000 0.771 360 G HN 0.277 nan 8.290 nan 0.000 0.545 361 E N 1.037 121.241 120.200 0.007 0.000 2.051 361 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 361 E C 2.952 179.524 176.600 -0.048 0.000 0.991 361 E CA 1.124 57.606 56.400 0.137 0.000 0.799 361 E CB -0.714 29.070 29.700 0.140 0.000 0.748 361 E HN 0.357 nan 8.360 nan 0.000 0.449 362 A N 1.841 124.597 122.820 -0.107 0.000 1.883 362 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 362 A C 2.024 179.419 177.584 -0.315 0.000 1.186 362 A CA 1.636 53.562 52.037 -0.185 0.000 0.624 362 A CB -0.787 18.138 19.000 -0.125 0.000 0.822 362 A HN 0.253 nan 8.150 nan 0.000 0.444 363 H N -0.696 118.259 119.070 -0.191 0.000 2.321 363 H HA -0.046 4.509 4.556 -0.001 0.000 0.300 363 H C 2.142 177.306 175.328 -0.274 0.000 1.087 363 H CA 1.436 57.353 56.048 -0.218 0.000 1.319 363 H CB -0.591 29.056 29.762 -0.191 0.000 1.379 363 H HN 0.383 nan 8.280 nan 0.000 0.501 364 L N 0.369 121.568 121.223 -0.040 0.000 2.083 364 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 364 L C 2.548 179.287 176.870 -0.219 0.000 1.083 364 L CA 1.186 55.996 54.840 -0.050 0.000 0.752 364 L CB -0.510 41.668 42.059 0.198 0.000 0.899 364 L HN 0.211 nan 8.230 nan 0.000 0.433 365 A N -0.136 122.465 122.820 -0.366 0.000 1.865 365 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 365 A C 1.767 179.029 177.584 -0.536 0.000 1.191 365 A CA 1.936 53.611 52.037 -0.604 0.000 0.623 365 A CB -0.930 17.194 19.000 -1.459 0.000 0.826 365 A HN 0.416 nan 8.150 nan 0.000 0.444 366 V N -3.450 116.143 119.914 -0.535 0.000 3.416 366 V HA 0.243 4.362 4.120 -0.001 0.000 0.334 366 V C 0.393 176.304 176.094 -0.304 0.000 1.271 366 V CA 0.721 62.839 62.300 -0.303 0.000 1.274 366 V CB -1.689 30.033 31.823 -0.168 0.000 1.153 366 V HN 0.573 nan 8.190 nan 0.000 0.433 367 N N 0.086 118.508 118.700 -0.462 0.000 2.863 367 N HA -0.210 4.530 4.740 -0.001 0.000 0.245 367 N C 0.014 174.914 175.510 -1.017 0.000 1.001 367 N CA 1.452 53.984 53.050 -0.863 0.000 0.901 367 N CB -1.465 36.758 38.487 -0.440 0.000 1.124 367 N HN 0.730 nan 8.380 nan 0.000 0.582 368 D N -0.042 120.025 120.400 -0.555 0.000 2.545 368 D HA 0.094 4.733 4.640 -0.001 0.000 0.227 368 D C 0.900 176.989 176.300 -0.351 0.000 1.150 368 D CA -0.023 53.758 54.000 -0.365 0.000 1.046 368 D CB -0.507 40.162 40.800 -0.217 0.000 1.098 368 D HN 0.325 nan 8.370 nan 0.000 0.502 369 F N 0.971 120.906 119.950 -0.026 0.000 2.126 369 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 369 F C 2.189 177.973 175.800 -0.026 0.000 1.096 369 F CA 0.784 58.781 58.000 -0.004 0.000 1.255 369 F CB -0.098 38.905 39.000 0.006 0.000 0.997 369 F HN 0.152 nan 8.300 nan 0.000 0.479 370 E N 0.629 120.898 120.200 0.115 0.000 2.209 370 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 370 E C 2.032 178.601 176.600 -0.052 0.000 0.993 370 E CA 1.086 57.507 56.400 0.035 0.000 0.819 370 E CB -0.531 29.172 29.700 0.004 0.000 0.745 370 E HN 0.436 nan 8.360 nan 0.000 0.477 371 L N -0.208 120.915 121.223 -0.166 0.000 2.145 371 L HA 0.117 4.457 4.340 -0.001 0.000 0.201 371 L C 2.383 179.095 176.870 -0.263 0.000 1.075 371 L CA 0.758 55.394 54.840 -0.341 0.000 0.773 371 L CB -0.502 41.081 42.059 -0.794 0.000 0.936 371 L HN 0.131 nan 8.230 nan 0.000 0.451 372 A N 0.197 122.921 122.820 -0.159 0.000 1.948 372 A HA -0.269 4.050 4.320 -0.001 0.000 0.220 372 A C 2.434 179.971 177.584 -0.077 0.000 1.177 372 A CA 1.859 53.840 52.037 -0.094 0.000 0.636 372 A CB -0.650 18.430 19.000 0.133 0.000 0.815 372 A HN 0.321 nan 8.150 nan 0.000 0.449 373 R N -0.411 120.149 120.500 0.100 0.000 2.088 373 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 373 R C 2.416 178.758 176.300 0.069 0.000 1.136 373 R CA 1.689 57.891 56.100 0.170 0.000 0.926 373 R CB -0.639 29.737 30.300 0.126 0.000 0.837 373 R HN 0.437 nan 8.270 nan 0.000 0.429 374 A N 1.447 124.263 122.820 -0.007 0.000 1.940 374 A HA -0.263 4.056 4.320 -0.001 0.000 0.221 374 A C 1.775 179.335 177.584 -0.040 0.000 1.190 374 A CA 2.291 54.314 52.037 -0.024 0.000 0.647 374 A CB -0.726 18.241 19.000 -0.055 0.000 0.821 374 A HN 0.479 nan 8.150 nan 0.000 0.457 375 D N -1.160 119.161 120.400 -0.132 0.000 2.097 375 D HA -0.068 4.571 4.640 -0.001 0.000 0.197 375 D C 1.772 177.990 176.300 -0.136 0.000 0.984 375 D CA 1.082 54.972 54.000 -0.184 0.000 0.826 375 D CB -0.469 40.134 40.800 -0.329 0.000 0.973 375 D HN 0.581 nan 8.370 nan 0.000 0.460 376 F N 1.354 121.339 119.950 0.058 0.000 2.069 376 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 376 F C 2.783 178.614 175.800 0.051 0.000 1.113 376 F CA 0.921 58.952 58.000 0.053 0.000 1.214 376 F CB -0.356 38.672 39.000 0.048 0.000 0.978 376 F HN -0.091 nan 8.300 nan 0.000 0.474 377 Q N 0.451 120.378 119.800 0.211 0.000 2.047 377 Q HA -0.333 4.006 4.340 -0.001 0.000 0.211 377 Q C 2.201 178.263 176.000 0.103 0.000 1.005 377 Q CA 2.243 58.123 55.803 0.129 0.000 0.866 377 Q CB -0.368 28.419 28.738 0.083 0.000 0.938 377 Q HN 0.334 nan 8.270 nan 0.000 0.414 378 K N 0.113 120.561 120.400 0.080 0.000 2.209 378 K HA -0.140 4.179 4.320 -0.001 0.000 0.204 378 K C 1.881 178.551 176.600 0.116 0.000 1.048 378 K CA 0.913 57.242 56.287 0.070 0.000 0.940 378 K CB 0.087 32.614 32.500 0.045 0.000 0.729 378 K HN 0.030 nan 8.250 nan 0.000 0.451 379 V N 1.230 121.239 119.914 0.160 0.000 2.358 379 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 379 V C 2.085 178.340 176.094 0.268 0.000 1.047 379 V CA 1.543 63.990 62.300 0.246 0.000 1.035 379 V CB -0.231 31.736 31.823 0.241 0.000 0.658 379 V HN 0.326 nan 8.190 nan 0.000 0.452 380 L N -0.644 120.690 121.223 0.185 0.000 2.313 380 L HA -0.033 4.306 4.340 -0.001 0.000 0.214 380 L C 2.048 178.963 176.870 0.075 0.000 1.119 380 L CA 0.893 55.814 54.840 0.135 0.000 0.809 380 L CB -0.200 41.922 42.059 0.106 0.000 0.933 380 L HN 0.336 nan 8.230 nan 0.000 0.449 381 Q N 0.218 120.052 119.800 0.057 0.000 2.296 381 Q HA 0.178 4.517 4.340 -0.001 0.000 0.273 381 Q C 0.667 176.639 176.000 -0.048 0.000 0.900 381 Q CA 0.039 55.846 55.803 0.006 0.000 0.993 381 Q CB 0.327 29.073 28.738 0.013 0.000 1.132 381 Q HN 0.504 nan 8.270 nan 0.000 0.439 382 L N -1.311 119.849 121.223 -0.104 0.000 2.598 382 L HA 0.148 4.487 4.340 -0.001 0.000 0.284 382 L C -0.932 175.481 176.870 -0.761 0.000 1.073 382 L CA -0.020 54.578 54.840 -0.402 0.000 1.361 382 L CB 1.019 42.866 42.059 -0.354 0.000 2.544 382 L HN 0.156 nan 8.230 nan 0.000 0.561 383 Y N -0.263 120.052 120.300 0.025 0.000 2.628 383 Y HA 0.317 4.866 4.550 -0.001 0.000 0.354 383 Y C -2.092 173.824 175.900 0.026 0.000 1.061 383 Y CA -1.586 56.529 58.100 0.024 0.000 1.251 383 Y CB 0.614 39.091 38.460 0.029 0.000 1.098 383 Y HN -0.129 nan 8.280 nan 0.000 0.626 384 P HA -0.163 nan 4.420 nan 0.000 0.214 384 P C 0.515 177.857 177.300 0.070 0.000 1.163 384 P CA 1.580 64.716 63.100 0.060 0.000 0.889 384 P CB 0.352 32.067 31.700 0.025 0.000 0.790 385 N N -0.223 118.521 118.700 0.073 0.000 2.441 385 N HA -0.026 4.714 4.740 -0.001 0.000 0.225 385 N C 0.155 175.705 175.510 0.066 0.000 1.208 385 N CA 0.208 53.293 53.050 0.058 0.000 0.847 385 N CB -1.023 37.492 38.487 0.048 0.000 1.121 385 N HN 0.196 nan 8.380 nan 0.000 0.479 386 N N 2.204 120.957 118.700 0.087 0.000 2.415 386 N HA -0.019 4.721 4.740 -0.001 0.000 0.250 386 N C 0.934 176.467 175.510 0.037 0.000 1.127 386 N CA -0.110 52.985 53.050 0.075 0.000 0.945 386 N CB 0.877 39.431 38.487 0.112 0.000 1.196 386 N HN 0.132 nan 8.380 nan 0.000 0.499 387 K N 4.206 124.618 120.400 0.020 0.000 1.977 387 K HA -0.265 4.054 4.320 -0.001 0.000 0.231 387 K C 1.747 178.334 176.600 -0.022 0.000 1.040 387 K CA 2.095 58.383 56.287 0.001 0.000 1.029 387 K CB -1.142 31.359 32.500 0.001 0.000 0.737 387 K HN 0.368 nan 8.250 nan 0.000 0.446 388 A N 1.195 124.000 122.820 -0.026 0.000 1.917 388 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 388 A C 2.557 180.046 177.584 -0.159 0.000 1.182 388 A CA 2.802 54.796 52.037 -0.070 0.000 0.633 388 A CB -1.364 17.617 19.000 -0.032 0.000 0.819 388 A HN 0.610 nan 8.150 nan 0.000 0.448 389 A N -0.003 122.771 122.820 -0.076 0.000 1.873 389 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 389 A C 2.198 179.679 177.584 -0.171 0.000 1.193 389 A CA 2.280 54.264 52.037 -0.088 0.000 0.629 389 A CB -0.565 18.519 19.000 0.140 0.000 0.826 389 A HN 0.482 nan 8.150 nan 0.000 0.447 390 K N -0.348 120.009 120.400 -0.072 0.000 2.020 390 K HA -0.194 4.125 4.320 -0.001 0.000 0.212 390 K C 2.046 178.581 176.600 -0.109 0.000 1.050 390 K CA 2.473 58.724 56.287 -0.059 0.000 0.929 390 K CB -0.878 31.608 32.500 -0.025 0.000 0.714 390 K HN 0.600 nan 8.250 nan 0.000 0.443 391 T N 1.089 115.564 114.554 -0.132 0.000 2.569 391 T HA -0.192 4.157 4.350 -0.001 0.000 0.263 391 T C 2.140 176.720 174.700 -0.199 0.000 1.074 391 T CA 1.589 63.608 62.100 -0.135 0.000 1.176 391 T CB -0.648 68.150 68.868 -0.117 0.000 0.863 391 T HN 0.376 nan 8.240 nan 0.000 0.410 392 Q N 0.701 120.296 119.800 -0.342 0.000 2.197 392 Q HA -0.018 4.321 4.340 -0.001 0.000 0.207 392 Q C 2.397 178.155 176.000 -0.403 0.000 0.984 392 Q CA 0.915 56.443 55.803 -0.458 0.000 0.869 392 Q CB -0.487 27.743 28.738 -0.845 0.000 0.906 392 Q HN 0.453 nan 8.270 nan 0.000 0.426 393 L N 0.171 121.162 121.223 -0.386 0.000 2.042 393 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 393 L C 2.277 179.122 176.870 -0.040 0.000 1.076 393 L CA 1.362 56.148 54.840 -0.090 0.000 0.749 393 L CB -0.511 41.542 42.059 -0.010 0.000 0.893 393 L HN 0.271 nan 8.230 nan 0.000 0.432 394 A N -0.412 122.363 122.820 -0.076 0.000 1.873 394 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 394 A C 2.188 179.739 177.584 -0.056 0.000 1.193 394 A CA 2.212 54.216 52.037 -0.055 0.000 0.629 394 A CB -1.085 17.879 19.000 -0.061 0.000 0.826 394 A HN 0.319 nan 8.150 nan 0.000 0.447 395 V N -0.412 119.462 119.914 -0.067 0.000 2.231 395 V HA -0.434 3.686 4.120 -0.001 0.000 0.250 395 V C 2.712 178.771 176.094 -0.057 0.000 1.058 395 V CA 2.361 64.628 62.300 -0.054 0.000 1.022 395 V CB -1.538 30.272 31.823 -0.021 0.000 0.640 395 V HN 0.731 nan 8.190 nan 0.000 0.445 396 C N -0.827 118.496 119.300 0.038 0.000 2.398 396 C HA -0.198 4.261 4.460 -0.001 0.000 0.276 396 C C 2.887 177.860 174.990 -0.027 0.000 1.222 396 C CA 0.961 60.038 59.018 0.097 0.000 1.746 396 C CB -1.208 26.682 27.740 0.250 0.000 2.039 396 C HN 0.585 nan 8.230 nan 0.000 0.470 397 Q N 0.286 120.080 119.800 -0.010 0.000 2.181 397 Q HA -0.222 4.117 4.340 -0.001 0.000 0.205 397 Q C 2.161 178.115 176.000 -0.075 0.000 0.980 397 Q CA 1.521 57.307 55.803 -0.029 0.000 0.862 397 Q CB -0.585 28.145 28.738 -0.015 0.000 0.905 397 Q HN 0.796 nan 8.270 nan 0.000 0.429 398 Q N -0.039 119.699 119.800 -0.104 0.000 1.984 398 Q HA -0.112 4.228 4.340 -0.001 0.000 0.196 398 Q C 1.947 177.829 176.000 -0.197 0.000 0.975 398 Q CA 0.484 56.213 55.803 -0.124 0.000 0.827 398 Q CB 0.112 28.784 28.738 -0.110 0.000 0.894 398 Q HN 0.128 nan 8.270 nan 0.000 0.438 399 R N 0.683 120.983 120.500 -0.334 0.000 2.113 399 R HA -0.163 4.177 4.340 -0.001 0.000 0.244 399 R C 2.323 178.357 176.300 -0.443 0.000 1.142 399 R CA 1.560 57.325 56.100 -0.560 0.000 0.953 399 R CB -1.115 28.393 30.300 -1.319 0.000 0.860 399 R HN 0.489 nan 8.270 nan 0.000 0.438 400 I N 0.232 120.597 120.570 -0.341 0.000 2.264 400 I HA -0.281 3.889 4.170 -0.001 0.000 0.248 400 I C 2.793 178.853 176.117 -0.095 0.000 1.111 400 I CA 1.125 62.339 61.300 -0.144 0.000 1.382 400 I CB -0.418 37.555 38.000 -0.045 0.000 1.060 400 I HN 0.194 nan 8.210 nan 0.000 0.418 401 R N 1.540 121.979 120.500 -0.102 0.000 2.088 401 R HA -0.196 4.143 4.340 -0.001 0.000 0.232 401 R C 2.569 178.830 176.300 -0.065 0.000 1.136 401 R CA 1.800 57.858 56.100 -0.070 0.000 0.926 401 R CB -0.183 30.076 30.300 -0.069 0.000 0.837 401 R HN 0.225 nan 8.270 nan 0.000 0.429 402 R N 0.235 120.684 120.500 -0.085 0.000 2.112 402 R HA -0.241 4.099 4.340 -0.001 0.000 0.242 402 R C 2.584 178.858 176.300 -0.043 0.000 1.137 402 R CA 2.370 58.431 56.100 -0.065 0.000 0.944 402 R CB -0.484 29.766 30.300 -0.084 0.000 0.857 402 R HN 0.454 nan 8.270 nan 0.000 0.435 403 Q N 0.402 120.169 119.800 -0.054 0.000 2.096 403 Q HA -0.211 4.128 4.340 -0.001 0.000 0.208 403 Q C 2.244 178.246 176.000 0.004 0.000 0.993 403 Q CA 1.636 57.432 55.803 -0.011 0.000 0.862 403 Q CB -0.161 28.578 28.738 0.001 0.000 0.915 403 Q HN 0.384 nan 8.270 nan 0.000 0.416 404 L N -0.458 120.757 121.223 -0.012 0.000 2.012 404 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 404 L C 2.500 179.370 176.870 -0.000 0.000 1.073 404 L CA 1.080 55.913 54.840 -0.010 0.000 0.748 404 L CB -0.738 41.307 42.059 -0.023 0.000 0.891 404 L HN 0.296 nan 8.230 nan 0.000 0.431 405 A N 0.219 123.036 122.820 -0.006 0.000 1.859 405 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 405 A C 2.304 179.900 177.584 0.021 0.000 1.198 405 A CA 2.113 54.151 52.037 0.002 0.000 0.629 405 A CB -0.678 18.318 19.000 -0.007 0.000 0.830 405 A HN 0.310 nan 8.150 nan 0.000 0.446 406 R N -0.735 119.778 120.500 0.023 0.000 2.115 406 R HA -0.198 4.141 4.340 -0.001 0.000 0.239 406 R C 2.396 178.740 176.300 0.074 0.000 1.133 406 R CA 1.961 58.084 56.100 0.039 0.000 0.935 406 R CB -0.444 29.878 30.300 0.036 0.000 0.853 406 R HN 0.701 nan 8.270 nan 0.000 0.433 407 E N 0.347 120.601 120.200 0.089 0.000 2.058 407 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 407 E C 2.022 178.757 176.600 0.225 0.000 0.997 407 E CA 1.455 57.956 56.400 0.169 0.000 0.801 407 E CB -0.015 29.747 29.700 0.103 0.000 0.746 407 E HN 0.209 nan 8.360 nan 0.000 0.450 408 K N 0.764 121.227 120.400 0.105 0.000 2.002 408 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 408 K C 2.140 178.811 176.600 0.120 0.000 1.048 408 K CA 1.350 57.691 56.287 0.090 0.000 0.930 408 K CB 0.096 32.609 32.500 0.022 0.000 0.714 408 K HN -0.148 nan 8.250 nan 0.000 0.438 409 K N 0.893 121.341 120.400 0.080 0.000 2.044 409 K HA -0.189 4.130 4.320 -0.001 0.000 0.210 409 K C 2.187 178.835 176.600 0.080 0.000 1.049 409 K CA 1.248 57.573 56.287 0.063 0.000 0.927 409 K CB -0.650 31.874 32.500 0.040 0.000 0.713 409 K HN 0.213 nan 8.250 nan 0.000 0.443 410 L N 0.221 121.502 121.223 0.095 0.000 2.012 410 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 410 L C 2.251 179.132 176.870 0.018 0.000 1.073 410 L CA 1.709 56.581 54.840 0.053 0.000 0.748 410 L CB -0.633 41.462 42.059 0.059 0.000 0.891 410 L HN 0.108 nan 8.230 nan 0.000 0.431 411 Y N -0.312 120.010 120.300 0.036 0.000 2.181 411 Y HA -0.222 4.328 4.550 -0.001 0.000 0.288 411 Y C 2.531 178.482 175.900 0.086 0.000 1.146 411 Y CA 1.484 59.618 58.100 0.056 0.000 1.164 411 Y CB -1.016 37.468 38.460 0.039 0.000 0.982 411 Y HN 0.339 nan 8.280 nan 0.000 0.515 412 A N 0.487 123.411 122.820 0.174 0.000 1.884 412 A HA -0.309 4.010 4.320 -0.001 0.000 0.219 412 A C 2.032 179.703 177.584 0.145 0.000 1.197 412 A CA 2.448 54.554 52.037 0.114 0.000 0.637 412 A CB -0.978 18.059 19.000 0.062 0.000 0.827 412 A HN 0.525 nan 8.150 nan 0.000 0.450 413 N N -0.916 117.838 118.700 0.089 0.000 2.080 413 N HA -0.088 4.651 4.740 -0.001 0.000 0.189 413 N C 1.711 177.253 175.510 0.054 0.000 1.036 413 N CA 1.539 54.628 53.050 0.065 0.000 0.846 413 N CB -0.311 38.191 38.487 0.025 0.000 1.015 413 N HN 0.281 nan 8.380 nan 0.000 0.423 414 M N -0.188 119.412 119.600 0.000 0.000 2.195 414 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 414 M C 1.739 178.045 176.300 0.011 0.000 1.066 414 M CA 1.198 56.470 55.300 -0.047 0.000 1.089 414 M CB -0.869 31.627 32.600 -0.173 0.000 1.377 414 M HN 0.185 nan 8.290 nan 0.000 0.411 415 F N 1.200 121.130 119.950 -0.034 0.000 2.075 415 F HA -0.231 4.295 4.527 -0.001 0.000 0.297 415 F C 2.389 178.186 175.800 -0.005 0.000 1.113 415 F CA 1.855 59.854 58.000 -0.002 0.000 1.218 415 F CB -0.310 38.706 39.000 0.026 0.000 0.984 415 F HN 0.130 nan 8.300 nan 0.000 0.472 416 E N 0.429 120.750 120.200 0.202 0.000 2.153 416 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 416 E C 2.430 179.009 176.600 -0.035 0.000 0.988 416 E CA 0.617 57.075 56.400 0.096 0.000 0.811 416 E CB -0.273 29.519 29.700 0.152 0.000 0.746 416 E HN 0.270 nan 8.360 nan 0.000 0.466 417 R N 0.380 120.858 120.500 -0.037 0.000 2.081 417 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 417 R C 2.588 178.828 176.300 -0.100 0.000 1.131 417 R CA 0.649 56.716 56.100 -0.054 0.000 0.960 417 R CB -0.707 29.565 30.300 -0.047 0.000 0.856 417 R HN 0.268 nan 8.270 nan 0.000 0.436 418 L N -0.074 121.055 121.223 -0.158 0.000 2.046 418 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 418 L C 2.548 179.277 176.870 -0.236 0.000 1.077 418 L CA 1.346 56.065 54.840 -0.202 0.000 0.747 418 L CB -0.490 41.413 42.059 -0.260 0.000 0.896 418 L HN 0.189 nan 8.230 nan 0.000 0.432 419 A N -0.606 122.021 122.820 -0.321 0.000 1.933 419 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 419 A C 2.182 179.692 177.584 -0.123 0.000 1.175 419 A CA 1.653 53.538 52.037 -0.255 0.000 0.628 419 A CB -0.436 18.418 19.000 -0.242 0.000 0.814 419 A HN 0.439 nan 8.150 nan 0.000 0.444 420 E N -0.399 119.745 120.200 -0.094 0.000 2.058 420 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 420 E C 1.988 178.556 176.600 -0.053 0.000 0.997 420 E CA 1.347 57.715 56.400 -0.054 0.000 0.801 420 E CB -0.034 29.641 29.700 -0.042 0.000 0.746 420 E HN 0.600 nan 8.360 nan 0.000 0.450 421 E N 0.453 120.613 120.200 -0.066 0.000 2.028 421 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 421 E C 2.045 178.612 176.600 -0.056 0.000 0.988 421 E CA 0.627 56.993 56.400 -0.056 0.000 0.799 421 E CB -0.224 29.440 29.700 -0.060 0.000 0.755 421 E HN 0.265 nan 8.360 nan 0.000 0.447 422 E N 0.989 121.144 120.200 -0.075 0.000 2.136 422 E HA -0.233 4.116 4.350 -0.001 0.000 0.208 422 E C 1.775 178.349 176.600 -0.045 0.000 1.035 422 E CA 1.179 57.539 56.400 -0.066 0.000 0.838 422 E CB -0.290 29.356 29.700 -0.090 0.000 0.748 422 E HN 0.234 nan 8.360 nan 0.000 0.459 423 N N 0.597 119.272 118.700 -0.042 0.000 2.051 423 N HA -0.109 4.631 4.740 -0.001 0.000 0.192 423 N C 1.799 177.296 175.510 -0.022 0.000 1.049 423 N CA 0.910 53.944 53.050 -0.027 0.000 0.845 423 N CB -0.441 38.032 38.487 -0.022 0.000 1.031 423 N HN 0.145 nan 8.380 nan 0.000 0.425 424 K N 0.964 121.350 120.400 -0.023 0.000 2.211 424 K HA 0.014 4.333 4.320 -0.001 0.000 0.204 424 K C 1.676 178.265 176.600 -0.019 0.000 1.047 424 K CA 0.838 57.114 56.287 -0.019 0.000 0.935 424 K CB -0.152 32.337 32.500 -0.019 0.000 0.728 424 K HN 0.159 nan 8.250 nan 0.000 0.452 425 A N 1.156 123.962 122.820 -0.023 0.000 2.259 425 A HA -0.167 4.152 4.320 -0.001 0.000 0.212 425 A C 1.655 179.229 177.584 -0.017 0.000 1.178 425 A CA 1.334 53.358 52.037 -0.022 0.000 0.734 425 A CB -0.158 18.825 19.000 -0.027 0.000 0.774 425 A HN 0.090 nan 8.150 nan 0.000 0.481 426 K N 0.643 121.033 120.400 -0.015 0.000 1.997 426 K HA 0.366 4.686 4.320 -0.001 0.000 0.212 426 K C 1.453 178.047 176.600 -0.010 0.000 1.033 426 K CA 0.814 57.094 56.287 -0.012 0.000 0.950 426 K CB -0.935 31.558 32.500 -0.010 0.000 0.751 426 K HN 0.399 nan 8.250 nan 0.000 0.444 427 A N 0.000 122.815 122.820 -0.009 0.000 2.254 427 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 427 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486