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 3dzu_1_A DATA FIRST_RESID 132 DATA SEQUENCE KHICAICGDR SSGKHYGVYS CEGCKGFFKR TVRKDLTYTC RDNKDCLIDK DATA SEQUENCE RQRNRCQYCR YQKCLAMGMK REAVQEERQR XXXXXXXXXX XXXXANEDMP DATA SEQUENCE VERILEAELA XXXXXXXXXX XXXXXXXXXX XDPVTNICQA ADKQLFTLVE DATA SEQUENCE WAKRIPHFSE LPLDDQVILL RAGWNELLIA SFSHRSIAVK DGILLATGLH DATA SEQUENCE VHRNSAHSAG VGAIFDRVLT ELVSKMRDMQ MDKTELGCLR AIVLFNPDSK DATA SEQUENCE GLSNPAEVEA LREKVYASLE AYCKHKYPEQ PGRFAKLLLR LPALRSIGLK DATA SEQUENCE CLEHLFFFKL IGDTPIDTFL MEML 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 132 K HA 0.000 nan 4.320 nan 0.000 0.191 132 K C 0.000 176.509 176.600 -0.152 0.000 0.988 132 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 132 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 133 H N 0.317 119.326 119.070 -0.102 0.000 2.915 133 H HA 0.635 5.192 4.556 0.001 0.000 0.298 133 H C -0.374 174.917 175.328 -0.061 0.000 1.516 133 H CA -0.834 55.121 56.048 -0.156 0.000 1.480 133 H CB 0.965 30.525 29.762 -0.337 0.000 1.847 133 H HN -0.001 nan 8.280 nan 0.000 0.806 134 I N 0.492 121.121 120.570 0.097 0.000 2.619 134 I HA 0.090 4.261 4.170 0.001 0.000 0.292 134 I C -0.066 176.118 176.117 0.113 0.000 1.100 134 I CA -0.959 60.386 61.300 0.075 0.000 1.043 134 I CB 1.444 39.459 38.000 0.024 0.000 1.239 134 I HN 0.681 nan 8.210 nan 0.000 0.420 135 C N 5.430 124.793 119.300 0.104 0.000 2.519 135 C HA 0.254 4.714 4.460 0.001 0.000 0.402 135 C C 1.855 176.895 174.990 0.084 0.000 1.475 135 C CA 0.123 59.205 59.018 0.107 0.000 1.504 135 C CB -0.714 27.073 27.740 0.079 0.000 2.454 135 C HN 0.945 nan 8.230 nan 0.000 0.615 136 A N 4.746 127.624 122.820 0.098 0.000 2.186 136 A HA -0.025 4.295 4.320 0.001 0.000 0.219 136 A C 1.623 179.228 177.584 0.035 0.000 1.159 136 A CA 1.581 53.659 52.037 0.068 0.000 0.680 136 A CB -0.364 18.680 19.000 0.073 0.000 0.787 136 A HN 0.905 nan 8.150 nan 0.000 0.467 137 I N -1.397 119.193 120.570 0.033 0.000 2.512 137 I HA -0.086 4.084 4.170 0.001 0.000 0.247 137 I C 2.275 178.402 176.117 0.017 0.000 1.094 137 I CA 1.455 62.767 61.300 0.020 0.000 1.427 137 I CB -0.024 37.992 38.000 0.026 0.000 1.149 137 I HN 0.587 nan 8.210 nan 0.000 0.438 138 C N -2.285 117.027 119.300 0.020 0.000 3.294 138 C HA 0.784 5.244 4.460 0.001 0.000 0.441 138 C C 1.790 176.787 174.990 0.011 0.000 1.364 138 C CA 0.105 59.129 59.018 0.009 0.000 2.059 138 C CB 0.521 28.259 27.740 -0.002 0.000 2.925 138 C HN 0.607 nan 8.230 nan 0.000 0.633 139 G N 0.983 109.796 108.800 0.021 0.000 2.380 139 G HA2 -0.108 3.852 3.960 0.001 0.000 0.197 139 G HA3 -0.108 3.852 3.960 0.001 0.000 0.197 139 G C -0.214 174.699 174.900 0.021 0.000 1.001 139 G CA 0.360 45.471 45.100 0.018 0.000 0.668 139 G HN 0.576 nan 8.290 nan 0.000 0.483 140 D N 0.483 120.897 120.400 0.023 0.000 2.300 140 D HA 0.300 4.941 4.640 0.001 0.000 0.235 140 D C 0.884 177.207 176.300 0.038 0.000 1.338 140 D CA -0.064 53.951 54.000 0.025 0.000 0.903 140 D CB 0.343 41.157 40.800 0.024 0.000 1.180 140 D HN 0.244 nan 8.370 nan 0.000 0.485 141 R N 0.383 120.906 120.500 0.039 0.000 2.291 141 R HA 0.225 4.566 4.340 0.001 0.000 0.333 141 R C -0.519 175.828 176.300 0.078 0.000 1.082 141 R CA -0.219 55.912 56.100 0.051 0.000 0.948 141 R CB -0.290 30.034 30.300 0.040 0.000 1.009 141 R HN 0.325 nan 8.270 nan 0.000 0.460 142 S N 2.245 118.010 115.700 0.108 0.000 2.531 142 S HA 0.041 4.511 4.470 0.001 0.000 0.279 142 S C 0.663 175.359 174.600 0.161 0.000 1.305 142 S CA -0.250 58.044 58.200 0.155 0.000 1.058 142 S CB 1.278 64.600 63.200 0.204 0.000 0.899 142 S HN 0.637 nan 8.310 nan 0.000 0.493 143 S N 1.704 117.523 115.700 0.199 0.000 2.743 143 S HA 0.547 5.018 4.470 0.001 0.000 0.230 143 S C 1.023 175.705 174.600 0.137 0.000 0.950 143 S CA -0.230 58.079 58.200 0.182 0.000 0.976 143 S CB -1.127 62.193 63.200 0.201 0.000 0.779 143 S HN 1.779 nan 8.310 nan 0.000 0.487 144 G N 0.877 109.728 108.800 0.085 0.000 2.306 144 G HA2 -0.007 3.953 3.960 0.001 0.000 0.262 144 G HA3 -0.007 3.953 3.960 0.001 0.000 0.262 144 G C -1.488 173.240 174.900 -0.287 0.000 1.263 144 G CA -1.118 43.931 45.100 -0.085 0.000 1.088 144 G HN 0.311 nan 8.290 nan 0.000 0.489 145 K N 0.903 120.978 120.400 -0.542 0.000 2.172 145 K HA 0.563 4.883 4.320 0.001 0.000 0.276 145 K C -0.945 175.158 176.600 -0.827 0.000 1.013 145 K CA -0.550 55.343 56.287 -0.658 0.000 0.913 145 K CB 0.781 32.900 32.500 -0.634 0.000 1.055 145 K HN 0.553 nan 8.250 nan 0.000 0.461 146 H N 2.331 121.232 119.070 -0.282 0.000 2.782 146 H HA 0.093 4.649 4.556 0.001 0.000 0.347 146 H C -0.658 174.480 175.328 -0.317 0.000 1.038 146 H CA -0.694 55.124 56.048 -0.382 0.000 1.255 146 H CB 1.019 30.592 29.762 -0.316 0.000 1.623 146 H HN 0.565 nan 8.280 nan 0.000 0.525 147 Y N 1.114 121.430 120.300 0.026 0.000 3.152 147 Y HA -0.242 4.309 4.550 0.001 0.000 0.212 147 Y C 1.556 177.384 175.900 -0.120 0.000 1.198 147 Y CA 1.425 59.518 58.100 -0.013 0.000 1.220 147 Y CB -1.983 36.500 38.460 0.038 0.000 1.326 147 Y HN 1.147 nan 8.280 nan 0.000 0.562 148 G N -2.398 106.362 108.800 -0.067 0.000 2.141 148 G HA2 0.005 3.966 3.960 0.001 0.000 0.231 148 G HA3 0.005 3.966 3.960 0.001 0.000 0.231 148 G C -0.250 174.535 174.900 -0.191 0.000 0.984 148 G CA 0.071 45.098 45.100 -0.122 0.000 0.660 148 G HN 1.363 nan 8.290 nan 0.000 0.525 149 V N -1.038 118.731 119.914 -0.242 0.000 3.225 149 V HA 0.665 4.785 4.120 0.001 0.000 0.293 149 V C -1.041 174.880 176.094 -0.288 0.000 1.405 149 V CA -1.637 60.507 62.300 -0.260 0.000 1.038 149 V CB 1.403 33.151 31.823 -0.126 0.000 1.123 149 V HN 0.489 nan 8.190 nan 0.000 0.447 150 Y N 4.017 124.276 120.300 -0.070 0.000 2.465 150 Y HA 0.620 5.171 4.550 0.001 0.000 0.331 150 Y C 0.925 176.836 175.900 0.018 0.000 1.102 150 Y CA 1.128 59.193 58.100 -0.059 0.000 1.358 150 Y CB 0.982 39.414 38.460 -0.046 0.000 1.213 150 Y HN 0.862 nan 8.280 nan 0.000 0.525 151 S N 1.167 116.997 115.700 0.217 0.000 2.611 151 S HA 0.583 5.054 4.470 0.001 0.000 0.268 151 S C -0.657 174.064 174.600 0.201 0.000 1.156 151 S CA -1.282 57.029 58.200 0.184 0.000 0.817 151 S CB 0.313 63.590 63.200 0.128 0.000 1.122 151 S HN 0.946 nan 8.310 nan 0.000 0.466 152 C N 0.557 119.918 119.300 0.102 0.000 2.422 152 C HA 0.694 5.154 4.460 0.001 0.000 0.364 152 C C 1.858 176.823 174.990 -0.041 0.000 1.251 152 C CA -0.388 58.662 59.018 0.053 0.000 2.441 152 C CB 0.148 27.913 27.740 0.043 0.000 2.393 152 C HN 0.921 nan 8.230 nan 0.000 0.606 153 E N 1.287 121.453 120.200 -0.058 0.000 2.171 153 E HA -0.061 4.289 4.350 0.001 0.000 0.197 153 E C 2.093 178.673 176.600 -0.034 0.000 0.997 153 E CA 1.858 58.194 56.400 -0.107 0.000 0.810 153 E CB -0.758 28.915 29.700 -0.045 0.000 0.738 153 E HN 1.010 nan 8.360 nan 0.000 0.467 154 G N 1.063 109.869 108.800 0.009 0.000 2.666 154 G HA2 -0.294 3.667 3.960 0.001 0.000 0.215 154 G HA3 -0.294 3.667 3.960 0.001 0.000 0.215 154 G C 1.913 176.883 174.900 0.116 0.000 1.294 154 G CA 1.283 46.412 45.100 0.048 0.000 0.811 154 G HN 0.359 nan 8.290 nan 0.000 0.594 155 C N 0.636 120.004 119.300 0.113 0.000 2.391 155 C HA -0.081 4.380 4.460 0.001 0.000 0.276 155 C C 2.755 177.906 174.990 0.267 0.000 1.217 155 C CA 1.296 60.443 59.018 0.215 0.000 1.766 155 C CB -0.865 26.958 27.740 0.139 0.000 2.046 155 C HN 0.656 nan 8.230 nan 0.000 0.475 156 K N 0.903 121.376 120.400 0.123 0.000 1.977 156 K HA -0.185 4.135 4.320 0.001 0.000 0.218 156 K C 2.175 178.953 176.600 0.297 0.000 1.051 156 K CA 2.265 58.629 56.287 0.129 0.000 0.953 156 K CB -0.824 31.482 32.500 -0.323 0.000 0.727 156 K HN 0.485 nan 8.250 nan 0.000 0.445 157 G N 0.381 109.290 108.800 0.181 0.000 2.462 157 G HA2 -0.271 3.689 3.960 0.001 0.000 0.220 157 G HA3 -0.271 3.689 3.960 0.001 0.000 0.220 157 G C 1.323 176.379 174.900 0.261 0.000 1.121 157 G CA 0.755 45.974 45.100 0.200 0.000 0.758 157 G HN 0.474 nan 8.290 nan 0.000 0.559 158 F N 0.807 120.855 119.950 0.164 0.000 2.113 158 F HA 0.102 4.630 4.527 0.001 0.000 0.297 158 F C 2.076 178.035 175.800 0.265 0.000 1.103 158 F CA 0.903 59.012 58.000 0.180 0.000 1.248 158 F CB -0.507 38.590 39.000 0.161 0.000 0.999 158 F HN 0.126 nan 8.300 nan 0.000 0.475 159 F N 1.652 121.593 119.950 -0.014 0.000 2.161 159 F HA -0.147 4.380 4.527 0.001 0.000 0.300 159 F C 2.475 178.196 175.800 -0.131 0.000 1.089 159 F CA 2.185 60.116 58.000 -0.115 0.000 1.282 159 F CB -0.661 38.347 39.000 0.015 0.000 1.010 159 F HN 0.047 nan 8.300 nan 0.000 0.485 160 K N 0.317 120.697 120.400 -0.034 0.000 2.002 160 K HA -0.195 4.125 4.320 0.001 0.000 0.209 160 K C 2.315 178.795 176.600 -0.200 0.000 1.048 160 K CA 1.699 57.891 56.287 -0.158 0.000 0.930 160 K CB -0.185 32.388 32.500 0.122 0.000 0.714 160 K HN 0.233 nan 8.250 nan 0.000 0.438 161 R N -0.143 120.294 120.500 -0.106 0.000 2.092 161 R HA -0.046 4.294 4.340 0.001 0.000 0.231 161 R C 2.328 178.525 176.300 -0.172 0.000 1.119 161 R CA 1.802 57.848 56.100 -0.090 0.000 0.970 161 R CB -0.389 29.916 30.300 0.008 0.000 0.864 161 R HN 0.300 nan 8.270 nan 0.000 0.440 162 T N 0.518 114.911 114.554 -0.269 0.000 2.759 162 T HA -0.118 4.232 4.350 0.001 0.000 0.269 162 T C 1.968 176.404 174.700 -0.440 0.000 1.042 162 T CA 1.277 63.147 62.100 -0.383 0.000 1.140 162 T CB -0.184 68.363 68.868 -0.535 0.000 0.864 162 T HN -0.003 nan 8.240 nan 0.000 0.455 163 V N 1.168 120.804 119.914 -0.464 0.000 2.273 163 V HA -0.075 4.045 4.120 0.001 0.000 0.242 163 V C 2.774 178.693 176.094 -0.292 0.000 1.035 163 V CA 1.213 63.251 62.300 -0.436 0.000 1.013 163 V CB -0.371 31.093 31.823 -0.600 0.000 0.652 163 V HN 0.273 nan 8.190 nan 0.000 0.452 164 R N 0.867 121.221 120.500 -0.244 0.000 2.097 164 R HA -0.194 4.147 4.340 0.001 0.000 0.236 164 R C 2.159 178.378 176.300 -0.134 0.000 1.135 164 R CA 1.718 57.725 56.100 -0.156 0.000 0.934 164 R CB -0.770 29.466 30.300 -0.108 0.000 0.846 164 R HN 0.477 nan 8.270 nan 0.000 0.431 165 K N 0.236 120.556 120.400 -0.133 0.000 2.439 165 K HA -0.091 4.230 4.320 0.001 0.000 0.197 165 K C 0.017 176.532 176.600 -0.141 0.000 1.041 165 K CA 0.602 56.823 56.287 -0.110 0.000 0.970 165 K CB -0.035 32.419 32.500 -0.077 0.000 0.773 165 K HN 0.156 nan 8.250 nan 0.000 0.479 166 D N 0.322 120.601 120.400 -0.201 0.000 2.907 166 D HA -0.147 4.493 4.640 0.001 0.000 0.226 166 D C -0.695 175.447 176.300 -0.264 0.000 1.141 166 D CA 0.292 54.156 54.000 -0.227 0.000 0.779 166 D CB -1.255 39.451 40.800 -0.157 0.000 1.095 166 D HN 0.098 nan 8.370 nan 0.000 0.430 167 L N -0.647 120.378 121.223 -0.330 0.000 2.479 167 L HA 0.334 4.675 4.340 0.001 0.000 0.270 167 L C 0.866 177.387 176.870 -0.580 0.000 1.236 167 L CA 0.388 54.998 54.840 -0.384 0.000 0.823 167 L CB 0.499 42.333 42.059 -0.374 0.000 1.098 167 L HN 0.087 nan 8.230 nan 0.000 0.500 168 T N 0.041 114.299 114.554 -0.494 0.000 3.066 168 T HA 0.438 4.789 4.350 0.001 0.000 0.318 168 T C -0.764 173.806 174.700 -0.216 0.000 0.979 168 T CA -0.573 61.287 62.100 -0.400 0.000 1.025 168 T CB 0.364 69.123 68.868 -0.181 0.000 1.002 168 T HN 0.220 nan 8.240 nan 0.000 0.453 169 Y N 1.031 121.360 120.300 0.047 0.000 2.392 169 Y HA 0.711 5.261 4.550 0.001 0.000 0.323 169 Y C 1.145 177.145 175.900 0.166 0.000 1.291 169 Y CA -0.976 57.206 58.100 0.137 0.000 1.345 169 Y CB 1.391 39.989 38.460 0.229 0.000 1.320 169 Y HN 0.390 nan 8.280 nan 0.000 0.518 170 T N 0.433 115.146 114.554 0.264 0.000 2.900 170 T HA 0.235 4.585 4.350 0.001 0.000 0.303 170 T C -1.628 173.048 174.700 -0.040 0.000 1.142 170 T CA -0.617 61.456 62.100 -0.046 0.000 1.007 170 T CB 1.530 70.370 68.868 -0.047 0.000 1.156 170 T HN 0.776 nan 8.240 nan 0.000 0.490 171 C N 3.029 122.173 119.300 -0.261 0.000 2.307 171 C HA 0.455 4.916 4.460 0.001 0.000 0.340 171 C C 1.853 176.813 174.990 -0.050 0.000 1.275 171 C CA -0.468 58.512 59.018 -0.063 0.000 1.811 171 C CB -0.392 27.333 27.740 -0.026 0.000 2.372 171 C HN 1.000 nan 8.230 nan 0.000 0.531 172 R N 2.103 122.603 120.500 -0.000 0.000 2.062 172 R HA 0.004 4.345 4.340 0.001 0.000 0.231 172 R C 0.776 177.075 176.300 -0.002 0.000 1.136 172 R CA 1.246 57.344 56.100 -0.003 0.000 0.948 172 R CB -0.038 30.267 30.300 0.008 0.000 0.845 172 R HN 0.769 nan 8.270 nan 0.000 0.430 173 D N 0.472 120.880 120.400 0.013 0.000 2.376 173 D HA 0.049 4.690 4.640 0.001 0.000 0.281 173 D C 0.077 176.390 176.300 0.021 0.000 1.215 173 D CA -0.159 53.851 54.000 0.017 0.000 1.062 173 D CB 0.110 40.924 40.800 0.025 0.000 1.124 173 D HN 0.062 nan 8.370 nan 0.000 0.550 174 N N 0.799 119.519 118.700 0.033 0.000 3.131 174 N HA 0.031 4.772 4.740 0.001 0.000 0.312 174 N C -0.597 174.954 175.510 0.069 0.000 1.433 174 N CA -0.008 53.064 53.050 0.036 0.000 1.141 174 N CB 0.455 38.960 38.487 0.030 0.000 1.431 174 N HN 0.259 nan 8.380 nan 0.000 0.523 175 K N 1.393 121.856 120.400 0.105 0.000 3.602 175 K HA -0.184 4.137 4.320 0.001 0.000 0.274 175 K C -0.127 176.560 176.600 0.144 0.000 0.864 175 K CA 0.962 57.369 56.287 0.201 0.000 0.682 175 K CB -0.991 31.663 32.500 0.256 0.000 1.576 175 K HN 0.573 nan 8.250 nan 0.000 0.447 176 D N -2.005 118.459 120.400 0.106 0.000 2.523 176 D HA 0.014 4.655 4.640 0.001 0.000 0.269 176 D C -0.122 176.214 176.300 0.060 0.000 1.374 176 D CA -0.428 53.616 54.000 0.073 0.000 0.820 176 D CB -0.502 40.331 40.800 0.054 0.000 1.211 176 D HN 0.162 nan 8.370 nan 0.000 0.502 177 C N 2.597 121.940 119.300 0.072 0.000 2.592 177 C HA 0.178 4.639 4.460 0.001 0.000 0.408 177 C C 1.225 176.237 174.990 0.037 0.000 1.436 177 C CA -0.614 58.435 59.018 0.052 0.000 1.595 177 C CB -1.231 26.546 27.740 0.061 0.000 2.487 177 C HN 0.302 nan 8.230 nan 0.000 0.610 178 L N 5.133 126.369 121.223 0.023 0.000 2.456 178 L HA 0.225 4.566 4.340 0.001 0.000 0.272 178 L C 0.305 177.178 176.870 0.004 0.000 1.189 178 L CA 0.110 54.958 54.840 0.014 0.000 0.846 178 L CB 0.121 42.185 42.059 0.009 0.000 1.111 178 L HN 0.484 nan 8.230 nan 0.000 0.475 179 I N 2.841 123.412 120.570 0.002 0.000 2.337 179 I HA 0.263 4.434 4.170 0.001 0.000 0.285 179 I C -0.055 176.055 176.117 -0.011 0.000 1.041 179 I CA -0.122 61.172 61.300 -0.010 0.000 1.199 179 I CB 0.606 38.601 38.000 -0.007 0.000 1.370 179 I HN 0.550 nan 8.210 nan 0.000 0.470 180 D N 4.566 124.956 120.400 -0.017 0.000 2.326 180 D HA 0.171 4.812 4.640 0.001 0.000 0.251 180 D C 0.966 177.255 176.300 -0.018 0.000 1.023 180 D CA -0.485 53.507 54.000 -0.013 0.000 0.966 180 D CB 2.297 43.090 40.800 -0.012 0.000 1.156 180 D HN 0.343 nan 8.370 nan 0.000 0.494 181 K N 0.449 120.842 120.400 -0.011 0.000 2.442 181 K HA -0.069 4.252 4.320 0.001 0.000 0.198 181 K C 1.329 177.920 176.600 -0.016 0.000 1.042 181 K CA 1.027 57.307 56.287 -0.011 0.000 0.958 181 K CB 0.383 32.881 32.500 -0.004 0.000 0.766 181 K HN 0.227 nan 8.250 nan 0.000 0.474 182 R N -0.248 120.241 120.500 -0.018 0.000 2.140 182 R HA 0.013 4.354 4.340 0.001 0.000 0.200 182 R C 0.956 177.239 176.300 -0.028 0.000 1.069 182 R CA 0.645 56.734 56.100 -0.020 0.000 1.088 182 R CB 0.301 30.592 30.300 -0.014 0.000 1.012 182 R HN 0.301 nan 8.270 nan 0.000 0.500 183 Q N 1.559 121.341 119.800 -0.029 0.000 2.302 183 Q HA 0.165 4.505 4.340 0.001 0.000 0.332 183 Q C 0.876 176.845 176.000 -0.053 0.000 0.913 183 Q CA -0.287 55.494 55.803 -0.036 0.000 1.098 183 Q CB 0.548 29.272 28.738 -0.024 0.000 1.236 183 Q HN 0.191 nan 8.270 nan 0.000 0.436 184 R N -0.010 120.448 120.500 -0.070 0.000 2.093 184 R HA 0.026 4.367 4.340 0.001 0.000 0.224 184 R C 0.333 176.530 176.300 -0.171 0.000 1.101 184 R CA 1.244 57.281 56.100 -0.104 0.000 0.979 184 R CB -0.280 29.959 30.300 -0.102 0.000 0.877 184 R HN 0.171 nan 8.270 nan 0.000 0.441 185 N N 0.823 119.426 118.700 -0.162 0.000 2.515 185 N HA -0.040 4.700 4.740 0.001 0.000 0.191 185 N C 1.259 176.684 175.510 -0.143 0.000 1.182 185 N CA 0.251 53.183 53.050 -0.198 0.000 0.879 185 N CB 0.056 38.455 38.487 -0.146 0.000 0.984 185 N HN 0.207 nan 8.380 nan 0.000 0.453 186 R N 0.245 120.683 120.500 -0.104 0.000 2.096 186 R HA 0.041 4.382 4.340 0.001 0.000 0.235 186 R C -0.255 176.013 176.300 -0.054 0.000 1.127 186 R CA 0.927 56.990 56.100 -0.062 0.000 0.968 186 R CB -0.336 29.940 30.300 -0.039 0.000 0.861 186 R HN 0.282 nan 8.270 nan 0.000 0.440 187 C N -0.029 119.231 119.300 -0.067 0.000 2.727 187 C HA 0.320 4.781 4.460 0.001 0.000 0.369 187 C C 0.859 175.822 174.990 -0.044 0.000 1.067 187 C CA -0.866 58.138 59.018 -0.024 0.000 1.273 187 C CB 1.135 28.907 27.740 0.054 0.000 1.778 187 C HN 0.684 nan 8.230 nan 0.000 0.467 188 Q N 2.350 122.085 119.800 -0.108 0.000 2.084 188 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 188 Q C 1.338 177.510 176.000 0.287 0.000 0.978 188 Q CA 2.252 57.970 55.803 -0.141 0.000 0.844 188 Q CB -0.078 28.179 28.738 -0.802 0.000 0.898 188 Q HN 0.945 nan 8.270 nan 0.000 0.426 189 Y N 0.941 121.383 120.300 0.237 0.000 2.030 189 Y HA -0.335 4.216 4.550 0.001 0.000 0.274 189 Y C 2.333 178.424 175.900 0.319 0.000 1.153 189 Y CA 1.587 59.907 58.100 0.368 0.000 1.115 189 Y CB -0.728 37.875 38.460 0.238 0.000 0.969 189 Y HN 0.124 nan 8.280 nan 0.000 0.488 190 C N 0.923 120.343 119.300 0.199 0.000 2.410 190 C HA -0.131 4.330 4.460 0.001 0.000 0.281 190 C C 2.824 177.851 174.990 0.062 0.000 1.318 190 C CA 1.355 60.415 59.018 0.070 0.000 1.776 190 C CB -1.504 26.327 27.740 0.151 0.000 1.942 190 C HN 0.591 nan 8.230 nan 0.000 0.508 191 R N -0.455 120.120 120.500 0.124 0.000 2.055 191 R HA -0.139 4.201 4.340 0.001 0.000 0.228 191 R C 2.327 178.842 176.300 0.358 0.000 1.143 191 R CA 1.642 57.825 56.100 0.138 0.000 0.945 191 R CB -0.682 29.553 30.300 -0.108 0.000 0.841 191 R HN 0.580 nan 8.270 nan 0.000 0.429 192 Y N 1.535 122.149 120.300 0.523 0.000 2.207 192 Y HA -0.258 4.292 4.550 0.001 0.000 0.287 192 Y C 2.274 178.261 175.900 0.144 0.000 1.156 192 Y CA 1.726 60.073 58.100 0.412 0.000 1.182 192 Y CB 0.016 38.665 38.460 0.315 0.000 0.979 192 Y HN 0.184 nan 8.280 nan 0.000 0.521 193 Q N 0.561 120.412 119.800 0.084 0.000 2.170 193 Q HA -0.219 4.122 4.340 0.001 0.000 0.203 193 Q C 2.200 178.150 176.000 -0.082 0.000 0.976 193 Q CA 1.676 57.432 55.803 -0.079 0.000 0.858 193 Q CB -0.304 28.285 28.738 -0.249 0.000 0.907 193 Q HN 0.528 nan 8.270 nan 0.000 0.433 194 K N -0.140 120.236 120.400 -0.040 0.000 2.103 194 K HA -0.069 4.252 4.320 0.001 0.000 0.204 194 K C 2.189 178.741 176.600 -0.081 0.000 1.052 194 K CA 0.883 57.148 56.287 -0.036 0.000 0.945 194 K CB 0.041 32.540 32.500 -0.002 0.000 0.722 194 K HN 0.159 nan 8.250 nan 0.000 0.443 195 C N 0.906 120.138 119.300 -0.114 0.000 2.413 195 C HA -0.110 4.351 4.460 0.001 0.000 0.276 195 C C 2.450 177.257 174.990 -0.305 0.000 1.248 195 C CA 0.660 59.540 59.018 -0.229 0.000 1.742 195 C CB -0.821 26.739 27.740 -0.299 0.000 2.017 195 C HN 0.477 nan 8.230 nan 0.000 0.481 196 L N 0.856 121.897 121.223 -0.303 0.000 2.083 196 L HA -0.138 4.203 4.340 0.001 0.000 0.209 196 L C 2.838 179.635 176.870 -0.121 0.000 1.083 196 L CA 1.522 56.236 54.840 -0.209 0.000 0.752 196 L CB -0.677 41.295 42.059 -0.144 0.000 0.899 196 L HN 0.341 nan 8.230 nan 0.000 0.433 197 A N -0.442 122.321 122.820 -0.095 0.000 1.898 197 A HA -0.146 4.174 4.320 0.001 0.000 0.216 197 A C 2.018 179.569 177.584 -0.055 0.000 1.181 197 A CA 1.265 53.269 52.037 -0.055 0.000 0.620 197 A CB -0.271 18.708 19.000 -0.035 0.000 0.819 197 A HN 0.299 nan 8.150 nan 0.000 0.442 198 M N -0.419 119.137 119.600 -0.074 0.000 2.633 198 M HA 0.170 4.651 4.480 0.001 0.000 0.226 198 M C 1.152 177.399 176.300 -0.089 0.000 1.137 198 M CA 0.344 55.607 55.300 -0.062 0.000 1.020 198 M CB -1.359 31.209 32.600 -0.053 0.000 1.675 198 M HN 0.694 nan 8.290 nan 0.000 0.500 199 G N 2.201 110.939 108.800 -0.104 0.000 2.333 199 G HA2 -0.269 3.692 3.960 0.001 0.000 0.296 199 G HA3 -0.269 3.692 3.960 0.001 0.000 0.296 199 G C 0.007 174.809 174.900 -0.164 0.000 1.059 199 G CA 0.002 45.038 45.100 -0.107 0.000 1.050 199 G HN 0.535 nan 8.290 nan 0.000 0.508 200 M N 0.853 120.277 119.600 -0.294 0.000 2.319 200 M HA 0.259 4.739 4.480 0.001 0.000 0.343 200 M C 0.741 176.836 176.300 -0.343 0.000 1.364 200 M CA -0.275 54.723 55.300 -0.503 0.000 1.292 200 M CB 0.001 31.963 32.600 -1.063 0.000 1.432 200 M HN 0.225 nan 8.290 nan 0.000 0.448 201 K N 3.886 124.239 120.400 -0.077 0.000 2.366 201 K HA -0.083 4.238 4.320 0.001 0.000 0.279 201 K C 1.191 177.960 176.600 0.281 0.000 1.098 201 K CA 0.039 56.380 56.287 0.090 0.000 1.087 201 K CB 0.244 32.785 32.500 0.068 0.000 0.901 201 K HN 0.650 nan 8.250 nan 0.000 0.463 202 R N 2.964 123.679 120.500 0.358 0.000 2.120 202 R HA -0.157 4.184 4.340 0.001 0.000 0.234 202 R C 0.605 176.924 176.300 0.033 0.000 1.123 202 R CA 1.236 57.466 56.100 0.216 0.000 0.975 202 R CB 0.124 30.481 30.300 0.095 0.000 0.866 202 R HN 0.493 nan 8.270 nan 0.000 0.446 203 E N 0.793 121.029 120.200 0.059 0.000 2.409 203 E HA -0.072 4.278 4.350 0.001 0.000 0.198 203 E C 1.622 178.251 176.600 0.049 0.000 1.024 203 E CA 1.009 57.426 56.400 0.030 0.000 0.861 203 E CB 0.103 29.821 29.700 0.031 0.000 0.788 203 E HN 0.555 nan 8.360 nan 0.000 0.521 204 A N 0.672 123.553 122.820 0.101 0.000 2.119 204 A HA 0.029 4.350 4.320 0.001 0.000 0.216 204 A C 1.250 178.953 177.584 0.198 0.000 1.152 204 A CA 0.047 52.190 52.037 0.176 0.000 0.708 204 A CB 0.232 19.405 19.000 0.289 0.000 0.805 204 A HN 0.017 nan 8.150 nan 0.000 0.460 205 V N 1.816 121.732 119.914 0.004 0.000 2.508 205 V HA 0.106 4.226 4.120 0.001 0.000 0.281 205 V C 0.152 176.239 176.094 -0.013 0.000 1.041 205 V CA -0.137 62.099 62.300 -0.106 0.000 1.016 205 V CB 0.759 32.336 31.823 -0.411 0.000 0.984 205 V HN 0.611 nan 8.190 nan 0.000 0.478 206 Q N 2.533 122.364 119.800 0.051 0.000 2.212 206 Q HA 0.386 4.727 4.340 0.001 0.000 0.238 206 Q C 0.064 176.066 176.000 0.004 0.000 0.955 206 Q CA -0.644 55.178 55.803 0.032 0.000 0.906 206 Q CB 1.366 30.138 28.738 0.057 0.000 1.215 206 Q HN 0.758 nan 8.270 nan 0.000 0.478 207 E N 1.381 121.580 120.200 -0.001 0.000 2.415 207 E HA -0.100 4.251 4.350 0.001 0.000 0.263 207 E C -0.668 175.931 176.600 -0.001 0.000 0.995 207 E CA -0.049 56.344 56.400 -0.010 0.000 0.915 207 E CB 0.546 30.241 29.700 -0.008 0.000 0.951 207 E HN 0.408 nan 8.360 nan 0.000 0.449 208 E N 3.709 123.904 120.200 -0.008 0.000 2.608 208 E HA -0.162 4.189 4.350 0.001 0.000 0.259 208 E C -0.553 176.050 176.600 0.005 0.000 0.951 208 E CA 0.345 56.745 56.400 -0.000 0.000 0.945 208 E CB 0.505 30.201 29.700 -0.007 0.000 0.916 208 E HN 0.382 nan 8.360 nan 0.000 0.477 209 R N 4.195 124.702 120.500 0.012 0.000 2.612 209 R HA 0.063 4.404 4.340 0.001 0.000 0.273 209 R C -0.197 176.108 176.300 0.009 0.000 1.376 209 R CA 0.033 56.141 56.100 0.012 0.000 1.171 209 R CB 0.396 30.706 30.300 0.017 0.000 1.151 209 R HN 0.540 nan 8.270 nan 0.000 0.560 210 Q N 0.122 119.926 119.800 0.005 0.000 2.582 210 Q HA 0.320 4.660 4.340 0.001 0.000 0.408 210 Q C -0.689 175.313 176.000 0.002 0.000 0.577 210 Q CA -0.718 55.088 55.803 0.004 0.000 0.966 210 Q CB 0.750 29.489 28.738 0.002 0.000 0.981 210 Q HN 0.394 nan 8.270 nan 0.000 0.423 227 N N 0.667 119.380 118.700 0.022 0.000 2.512 227 N HA -0.036 4.704 4.740 0.001 0.000 0.183 227 N C -0.343 175.175 175.510 0.014 0.000 1.073 227 N CA 0.721 53.776 53.050 0.010 0.000 0.911 227 N CB 0.275 38.762 38.487 -0.001 0.000 0.964 227 N HN 0.552 nan 8.380 nan 0.000 0.447 228 E N 1.146 121.362 120.200 0.027 0.000 2.201 228 E HA 0.090 4.441 4.350 0.001 0.000 0.272 228 E C -0.454 176.167 176.600 0.036 0.000 1.228 228 E CA -0.016 56.404 56.400 0.034 0.000 1.305 228 E CB 0.240 29.968 29.700 0.046 0.000 1.381 228 E HN 0.174 nan 8.360 nan 0.000 0.475 229 D N 0.417 120.828 120.400 0.019 0.000 2.369 229 D HA 0.067 4.708 4.640 0.001 0.000 0.211 229 D C 0.047 176.345 176.300 -0.003 0.000 1.077 229 D CA 0.187 54.198 54.000 0.019 0.000 0.842 229 D CB 0.321 41.110 40.800 -0.018 0.000 0.947 229 D HN 0.094 nan 8.370 nan 0.000 0.509 230 M N 1.064 120.668 119.600 0.007 0.000 2.032 230 M HA 0.247 4.727 4.480 0.001 0.000 0.221 230 M C -2.720 173.602 176.300 0.037 0.000 0.941 230 M CA -2.132 53.175 55.300 0.012 0.000 0.895 230 M CB 1.505 34.093 32.600 -0.020 0.000 2.146 230 M HN -0.344 nan 8.290 nan 0.000 0.366 231 P HA -0.041 nan 4.420 nan 0.000 0.252 231 P C 1.066 178.387 177.300 0.035 0.000 1.183 231 P CA 0.248 63.377 63.100 0.048 0.000 0.973 231 P CB 0.379 32.109 31.700 0.050 0.000 0.990 232 V N 3.538 123.478 119.914 0.044 0.000 2.363 232 V HA -0.313 3.807 4.120 0.001 0.000 0.254 232 V C 2.295 178.405 176.094 0.028 0.000 1.074 232 V CA 2.235 64.553 62.300 0.031 0.000 1.069 232 V CB -0.932 30.955 31.823 0.106 0.000 0.659 232 V HN 0.390 nan 8.190 nan 0.000 0.455 233 E N 0.034 120.265 120.200 0.052 0.000 2.013 233 E HA -0.251 4.100 4.350 0.001 0.000 0.202 233 E C 2.273 178.882 176.600 0.015 0.000 1.018 233 E CA 1.477 57.904 56.400 0.045 0.000 0.834 233 E CB -0.517 29.210 29.700 0.045 0.000 0.770 233 E HN 0.407 nan 8.360 nan 0.000 0.459 234 R N 0.438 120.941 120.500 0.006 0.000 2.140 234 R HA -0.151 4.190 4.340 0.001 0.000 0.250 234 R C 2.397 178.664 176.300 -0.056 0.000 1.150 234 R CA 1.387 57.477 56.100 -0.018 0.000 0.966 234 R CB -0.987 29.307 30.300 -0.010 0.000 0.869 234 R HN 0.301 nan 8.270 nan 0.000 0.445 235 I N -0.095 120.437 120.570 -0.063 0.000 2.127 235 I HA -0.294 3.877 4.170 0.001 0.000 0.241 235 I C 2.267 178.345 176.117 -0.064 0.000 1.075 235 I CA 1.121 62.359 61.300 -0.104 0.000 1.334 235 I CB -0.418 37.528 38.000 -0.090 0.000 1.040 235 I HN 0.165 nan 8.210 nan 0.000 0.405 236 L N 1.193 122.397 121.223 -0.032 0.000 2.042 236 L HA -0.236 4.105 4.340 0.001 0.000 0.210 236 L C 2.429 179.307 176.870 0.013 0.000 1.076 236 L CA 2.092 56.931 54.840 -0.002 0.000 0.749 236 L CB -0.862 41.208 42.059 0.018 0.000 0.893 236 L HN 0.361 nan 8.230 nan 0.000 0.432 237 E N 0.028 120.229 120.200 0.001 0.000 2.023 237 E HA -0.237 4.114 4.350 0.001 0.000 0.196 237 E C 2.174 178.775 176.600 0.002 0.000 1.003 237 E CA 1.447 57.850 56.400 0.005 0.000 0.809 237 E CB -0.267 29.432 29.700 -0.003 0.000 0.755 237 E HN 0.610 nan 8.360 nan 0.000 0.449 238 A N 1.660 124.448 122.820 -0.052 0.000 1.948 238 A HA -0.232 4.089 4.320 0.001 0.000 0.220 238 A C 1.941 179.566 177.584 0.068 0.000 1.177 238 A CA 1.349 53.332 52.037 -0.089 0.000 0.636 238 A CB -0.410 18.382 19.000 -0.348 0.000 0.815 238 A HN 0.123 nan 8.150 nan 0.000 0.449 239 E N -0.471 119.794 120.200 0.109 0.000 2.472 239 E HA -0.047 4.303 4.350 0.001 0.000 0.200 239 E C 1.692 178.376 176.600 0.140 0.000 1.046 239 E CA 0.417 56.953 56.400 0.226 0.000 0.871 239 E CB -0.125 29.664 29.700 0.148 0.000 0.806 239 E HN 0.715 nan 8.360 nan 0.000 0.533 240 L N 0.102 121.386 121.223 0.101 0.000 2.168 240 L HA 0.081 4.422 4.340 0.001 0.000 0.203 240 L C 1.511 178.434 176.870 0.088 0.000 1.078 240 L CA 0.162 55.050 54.840 0.080 0.000 0.780 240 L CB -0.365 41.729 42.059 0.059 0.000 0.939 240 L HN -0.074 nan 8.230 nan 0.000 0.451 264 P HA 0.040 nan 4.420 nan 0.000 0.228 264 P C 1.489 178.725 177.300 -0.108 0.000 1.166 264 P CA 0.056 63.115 63.100 -0.069 0.000 0.812 264 P CB 0.764 32.426 31.700 -0.064 0.000 0.857 265 V N 1.039 120.849 119.914 -0.174 0.000 2.380 265 V HA -0.227 3.894 4.120 0.001 0.000 0.251 265 V C 2.560 178.523 176.094 -0.218 0.000 1.063 265 V CA 2.643 64.764 62.300 -0.298 0.000 1.055 265 V CB -1.809 29.612 31.823 -0.670 0.000 0.657 265 V HN 0.216 nan 8.190 nan 0.000 0.455 266 T N -0.289 114.172 114.554 -0.156 0.000 2.701 266 T HA -0.164 4.186 4.350 0.001 0.000 0.263 266 T C 1.798 176.455 174.700 -0.071 0.000 1.040 266 T CA 1.547 63.588 62.100 -0.097 0.000 1.147 266 T CB -0.465 68.364 68.868 -0.065 0.000 0.865 266 T HN 0.522 nan 8.240 nan 0.000 0.426 267 N N 1.017 119.679 118.700 -0.063 0.000 2.073 267 N HA -0.167 4.573 4.740 0.001 0.000 0.199 267 N C 1.894 177.366 175.510 -0.063 0.000 1.023 267 N CA 1.640 54.661 53.050 -0.049 0.000 0.880 267 N CB -0.411 38.050 38.487 -0.043 0.000 1.052 267 N HN 0.325 nan 8.380 nan 0.000 0.449 268 I N 1.384 121.902 120.570 -0.085 0.000 2.039 268 I HA -0.376 3.795 4.170 0.001 0.000 0.233 268 I C 2.564 178.639 176.117 -0.071 0.000 1.040 268 I CA 1.306 62.543 61.300 -0.105 0.000 1.308 268 I CB -0.472 37.463 38.000 -0.108 0.000 1.035 268 I HN 0.294 nan 8.210 nan 0.000 0.392 269 C N 0.292 119.559 119.300 -0.054 0.000 2.385 269 C HA -0.254 4.206 4.460 0.001 0.000 0.275 269 C C 2.733 177.715 174.990 -0.013 0.000 1.199 269 C CA 1.036 60.040 59.018 -0.024 0.000 1.782 269 C CB -1.522 26.201 27.740 -0.027 0.000 2.068 269 C HN 0.559 nan 8.230 nan 0.000 0.471 270 Q N 0.346 120.136 119.800 -0.017 0.000 2.226 270 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 270 Q C 2.465 178.472 176.000 0.012 0.000 0.975 270 Q CA 1.636 57.441 55.803 0.003 0.000 0.866 270 Q CB -0.257 28.480 28.738 -0.001 0.000 0.915 270 Q HN 0.825 nan 8.270 nan 0.000 0.440 271 A N 1.144 123.959 122.820 -0.009 0.000 1.843 271 A HA 0.024 4.344 4.320 0.001 0.000 0.213 271 A C 2.363 179.953 177.584 0.011 0.000 1.202 271 A CA 1.144 53.177 52.037 -0.006 0.000 0.607 271 A CB -0.958 18.012 19.000 -0.050 0.000 0.847 271 A HN 0.352 nan 8.150 nan 0.000 0.445 272 A N 0.256 123.076 122.820 0.000 0.000 1.909 272 A HA -0.380 3.941 4.320 0.001 0.000 0.221 272 A C 1.800 179.370 177.584 -0.025 0.000 1.223 272 A CA 2.798 54.846 52.037 0.018 0.000 0.658 272 A CB -1.179 17.851 19.000 0.049 0.000 0.831 272 A HN 0.596 nan 8.150 nan 0.000 0.462 273 D N -1.066 119.325 120.400 -0.015 0.000 2.092 273 D HA -0.161 4.479 4.640 0.001 0.000 0.193 273 D C 2.008 178.393 176.300 0.142 0.000 0.994 273 D CA 1.876 55.883 54.000 0.012 0.000 0.828 273 D CB -0.102 40.748 40.800 0.084 0.000 0.963 273 D HN 0.542 nan 8.370 nan 0.000 0.450 274 K N -0.307 120.190 120.400 0.162 0.000 2.020 274 K HA -0.189 4.132 4.320 0.001 0.000 0.212 274 K C 2.229 178.954 176.600 0.208 0.000 1.050 274 K CA 1.206 57.621 56.287 0.212 0.000 0.929 274 K CB -0.141 32.430 32.500 0.118 0.000 0.714 274 K HN 0.219 nan 8.250 nan 0.000 0.443 275 Q N 0.460 120.326 119.800 0.109 0.000 2.369 275 Q HA -0.056 4.284 4.340 0.001 0.000 0.206 275 Q C 2.028 178.051 176.000 0.039 0.000 0.963 275 Q CA 0.618 56.469 55.803 0.079 0.000 0.894 275 Q CB -0.049 28.718 28.738 0.047 0.000 0.965 275 Q HN 0.198 nan 8.270 nan 0.000 0.475 276 L N -0.535 120.657 121.223 -0.051 0.000 2.141 276 L HA -0.067 4.274 4.340 0.001 0.000 0.209 276 L C 1.659 178.455 176.870 -0.125 0.000 1.094 276 L CA 1.478 56.130 54.840 -0.313 0.000 0.763 276 L CB -0.512 41.090 42.059 -0.762 0.000 0.908 276 L HN 0.064 nan 8.230 nan 0.000 0.437 277 F N -1.266 118.842 119.950 0.264 0.000 2.187 277 F HA -0.121 4.406 4.527 0.001 0.000 0.295 277 F C 2.349 178.265 175.800 0.193 0.000 1.091 277 F CA 1.382 59.578 58.000 0.327 0.000 1.308 277 F CB -0.879 38.243 39.000 0.202 0.000 1.030 277 F HN -0.059 nan 8.300 nan 0.000 0.487 278 T N 1.266 116.011 114.554 0.319 0.000 2.607 278 T HA -0.273 4.078 4.350 0.001 0.000 0.267 278 T C 1.949 176.774 174.700 0.208 0.000 1.049 278 T CA 1.588 63.819 62.100 0.218 0.000 1.162 278 T CB -0.754 68.205 68.868 0.153 0.000 0.863 278 T HN 0.077 nan 8.240 nan 0.000 0.424 279 L N 1.523 122.834 121.223 0.147 0.000 2.026 279 L HA -0.227 4.114 4.340 0.001 0.000 0.231 279 L C 2.501 179.527 176.870 0.260 0.000 1.095 279 L CA 1.824 56.744 54.840 0.134 0.000 0.810 279 L CB -1.115 40.957 42.059 0.021 0.000 0.909 279 L HN 0.182 nan 8.230 nan 0.000 0.444 280 V N -0.616 119.441 119.914 0.238 0.000 2.313 280 V HA -0.374 3.746 4.120 0.001 0.000 0.253 280 V C 2.607 178.858 176.094 0.263 0.000 1.070 280 V CA 2.117 64.578 62.300 0.269 0.000 1.057 280 V CB -0.932 31.062 31.823 0.285 0.000 0.653 280 V HN 0.587 nan 8.190 nan 0.000 0.450 281 E N -0.607 119.739 120.200 0.243 0.000 2.051 281 E HA -0.263 4.087 4.350 0.001 0.000 0.192 281 E C 1.822 178.535 176.600 0.188 0.000 0.991 281 E CA 1.952 58.470 56.400 0.196 0.000 0.799 281 E CB -0.518 29.288 29.700 0.176 0.000 0.748 281 E HN 0.692 nan 8.360 nan 0.000 0.449 282 W N 0.951 122.270 121.300 0.031 0.000 2.318 282 W HA -0.250 4.411 4.660 0.001 0.000 0.313 282 W C 2.155 178.640 176.519 -0.057 0.000 1.221 282 W CA 2.902 60.237 57.345 -0.017 0.000 1.266 282 W CB -0.666 28.767 29.460 -0.044 0.000 1.150 282 W HN 0.146 nan 8.180 nan 0.000 0.496 283 A N 0.578 123.481 122.820 0.138 0.000 1.845 283 A HA -0.258 4.062 4.320 0.001 0.000 0.215 283 A C 2.067 179.579 177.584 -0.119 0.000 1.195 283 A CA 2.118 53.981 52.037 -0.291 0.000 0.616 283 A CB -1.252 17.617 19.000 -0.219 0.000 0.832 283 A HN 0.367 nan 8.150 nan 0.000 0.443 284 K N -0.630 119.926 120.400 0.261 0.000 2.218 284 K HA -0.157 4.164 4.320 0.001 0.000 0.205 284 K C 2.010 178.697 176.600 0.144 0.000 1.046 284 K CA 1.556 58.055 56.287 0.353 0.000 0.933 284 K CB -0.125 32.511 32.500 0.228 0.000 0.728 284 K HN 0.403 nan 8.250 nan 0.000 0.454 285 R N 0.331 120.819 120.500 -0.021 0.000 2.310 285 R HA 0.100 4.440 4.340 0.001 0.000 0.202 285 R C -0.326 175.846 176.300 -0.213 0.000 0.933 285 R CA -0.103 55.935 56.100 -0.105 0.000 1.054 285 R CB 0.316 30.542 30.300 -0.122 0.000 0.985 285 R HN 0.039 nan 8.270 nan 0.000 0.489 286 I N 3.614 124.027 120.570 -0.261 0.000 2.331 286 I HA 0.243 4.414 4.170 0.001 0.000 0.292 286 I C -2.041 174.099 176.117 0.040 0.000 0.998 286 I CA -3.114 58.018 61.300 -0.281 0.000 1.267 286 I CB 1.243 38.903 38.000 -0.567 0.000 1.386 286 I HN -0.049 nan 8.210 nan 0.000 0.476 287 P HA -0.065 nan 4.420 nan 0.000 0.263 287 P C -0.163 177.390 177.300 0.422 0.000 1.175 287 P CA 0.653 63.886 63.100 0.222 0.000 0.761 287 P CB 0.374 32.228 31.700 0.256 0.000 0.794 288 H N -0.023 119.102 119.070 0.092 0.000 4.820 288 H HA -0.270 4.287 4.556 0.001 0.000 0.092 288 H C 1.048 176.442 175.328 0.109 0.000 0.591 288 H CA 1.777 57.863 56.048 0.063 0.000 1.165 288 H CB -2.596 27.171 29.762 0.008 0.000 0.547 288 H HN 0.433 nan 8.280 nan 0.000 0.670 289 F N 1.991 122.073 119.950 0.221 0.000 2.032 289 F HA -0.302 4.226 4.527 0.001 0.000 0.297 289 F C 2.400 178.261 175.800 0.103 0.000 1.125 289 F CA 2.530 60.657 58.000 0.212 0.000 1.202 289 F CB -0.910 38.206 39.000 0.193 0.000 0.958 289 F HN 0.203 nan 8.300 nan 0.000 0.491 290 S N 0.090 115.687 115.700 -0.173 0.000 2.387 290 S HA -0.265 4.205 4.470 0.001 0.000 0.230 290 S C 1.694 176.156 174.600 -0.230 0.000 1.035 290 S CA 1.647 59.665 58.200 -0.303 0.000 1.014 290 S CB -0.640 62.511 63.200 -0.082 0.000 0.836 290 S HN 0.583 nan 8.310 nan 0.000 0.466 291 E N 0.598 120.717 120.200 -0.135 0.000 2.333 291 E HA -0.012 4.339 4.350 0.001 0.000 0.198 291 E C 0.123 176.656 176.600 -0.111 0.000 1.007 291 E CA 0.242 56.575 56.400 -0.111 0.000 0.845 291 E CB -0.247 29.391 29.700 -0.102 0.000 0.766 291 E HN 0.469 nan 8.360 nan 0.000 0.507 292 L N 1.854 122.988 121.223 -0.147 0.000 2.439 292 L HA 0.141 4.482 4.340 0.001 0.000 0.269 292 L C -2.098 174.694 176.870 -0.131 0.000 1.179 292 L CA -2.138 52.628 54.840 -0.124 0.000 0.828 292 L CB 0.093 42.084 42.059 -0.113 0.000 1.106 292 L HN -0.255 nan 8.230 nan 0.000 0.467 293 P HA -0.129 nan 4.420 nan 0.000 0.258 293 P C 0.533 177.793 177.300 -0.066 0.000 1.172 293 P CA -0.005 63.060 63.100 -0.059 0.000 0.762 293 P CB 0.411 32.091 31.700 -0.033 0.000 0.764 294 L N 4.779 125.962 121.223 -0.066 0.000 2.103 294 L HA -0.281 4.060 4.340 0.001 0.000 0.215 294 L C 1.513 178.373 176.870 -0.017 0.000 1.080 294 L CA 2.058 56.865 54.840 -0.055 0.000 0.764 294 L CB -0.931 41.108 42.059 -0.034 0.000 0.890 294 L HN 0.367 nan 8.230 nan 0.000 0.435 295 D N -0.400 119.997 120.400 -0.005 0.000 2.092 295 D HA -0.201 4.439 4.640 0.001 0.000 0.193 295 D C 1.688 178.009 176.300 0.035 0.000 0.994 295 D CA 1.815 55.825 54.000 0.017 0.000 0.828 295 D CB -0.198 40.609 40.800 0.012 0.000 0.963 295 D HN 0.466 nan 8.370 nan 0.000 0.450 296 D N 0.768 121.183 120.400 0.026 0.000 2.117 296 D HA -0.111 4.530 4.640 0.001 0.000 0.197 296 D C 2.150 178.511 176.300 0.103 0.000 0.987 296 D CA 0.620 54.654 54.000 0.056 0.000 0.829 296 D CB -0.359 40.463 40.800 0.036 0.000 0.961 296 D HN 0.287 nan 8.370 nan 0.000 0.460 297 Q N 0.069 119.896 119.800 0.045 0.000 2.152 297 Q HA -0.130 4.210 4.340 0.001 0.000 0.206 297 Q C 2.190 178.333 176.000 0.237 0.000 0.985 297 Q CA 0.955 56.817 55.803 0.099 0.000 0.863 297 Q CB 0.103 28.735 28.738 -0.177 0.000 0.904 297 Q HN 0.216 nan 8.270 nan 0.000 0.422 298 V N 0.828 120.830 119.914 0.147 0.000 2.239 298 V HA -0.245 3.876 4.120 0.001 0.000 0.242 298 V C 2.202 178.390 176.094 0.157 0.000 1.038 298 V CA 1.194 63.584 62.300 0.150 0.000 1.002 298 V CB -0.589 31.296 31.823 0.102 0.000 0.641 298 V HN 0.317 nan 8.190 nan 0.000 0.449 299 I N 0.152 120.800 120.570 0.129 0.000 2.121 299 I HA -0.330 3.841 4.170 0.001 0.000 0.243 299 I C 2.460 178.668 176.117 0.152 0.000 1.047 299 I CA 1.963 63.337 61.300 0.123 0.000 1.308 299 I CB -1.540 36.519 38.000 0.099 0.000 1.015 299 I HN 0.269 nan 8.210 nan 0.000 0.410 300 L N -0.197 121.142 121.223 0.193 0.000 1.970 300 L HA -0.235 4.106 4.340 0.001 0.000 0.212 300 L C 2.739 179.730 176.870 0.201 0.000 1.071 300 L CA 1.460 56.433 54.840 0.221 0.000 0.751 300 L CB -0.617 41.646 42.059 0.341 0.000 0.889 300 L HN 0.223 nan 8.230 nan 0.000 0.432 301 L N -0.786 120.577 121.223 0.234 0.000 2.131 301 L HA -0.184 4.157 4.340 0.001 0.000 0.210 301 L C 2.935 179.940 176.870 0.225 0.000 1.092 301 L CA 0.774 55.735 54.840 0.201 0.000 0.759 301 L CB -0.448 41.738 42.059 0.212 0.000 0.903 301 L HN 0.281 nan 8.230 nan 0.000 0.435 302 R N -0.093 120.533 120.500 0.211 0.000 2.092 302 R HA -0.085 4.256 4.340 0.001 0.000 0.231 302 R C 2.241 178.740 176.300 0.330 0.000 1.119 302 R CA 1.420 57.676 56.100 0.260 0.000 0.970 302 R CB -0.852 29.554 30.300 0.176 0.000 0.864 302 R HN 0.352 nan 8.270 nan 0.000 0.440 303 A N 0.342 123.276 122.820 0.191 0.000 1.841 303 A HA -0.016 4.305 4.320 0.001 0.000 0.214 303 A C 2.162 179.750 177.584 0.007 0.000 1.195 303 A CA 1.693 53.791 52.037 0.101 0.000 0.611 303 A CB -0.917 18.128 19.000 0.075 0.000 0.835 303 A HN 0.409 nan 8.150 nan 0.000 0.443 304 G N -1.020 107.787 108.800 0.011 0.000 3.141 304 G HA2 0.068 4.029 3.960 0.001 0.000 0.218 304 G HA3 0.068 4.029 3.960 0.001 0.000 0.218 304 G C 1.177 175.996 174.900 -0.135 0.000 1.170 304 G CA 0.444 45.487 45.100 -0.096 0.000 0.769 304 G HN 0.789 nan 8.290 nan 0.000 0.546 305 W N 1.205 122.450 121.300 -0.093 0.000 2.325 305 W HA -0.229 4.431 4.660 0.001 0.000 0.299 305 W C 1.455 177.893 176.519 -0.134 0.000 1.215 305 W CA 0.850 58.112 57.345 -0.138 0.000 1.244 305 W CB -0.762 28.604 29.460 -0.157 0.000 1.140 305 W HN 0.243 nan 8.180 nan 0.000 0.523 306 N N 1.349 119.313 118.700 -1.227 0.000 2.013 306 N HA -0.255 4.486 4.740 0.001 0.000 0.195 306 N C 1.728 176.921 175.510 -0.529 0.000 1.051 306 N CA 2.711 55.031 53.050 -1.217 0.000 0.851 306 N CB -0.863 36.955 38.487 -1.115 0.000 1.044 306 N HN 0.370 nan 8.380 nan 0.000 0.422 307 E N 0.305 120.260 120.200 -0.409 0.000 2.023 307 E HA -0.173 4.178 4.350 0.001 0.000 0.196 307 E C 2.245 178.671 176.600 -0.290 0.000 1.003 307 E CA 1.182 57.403 56.400 -0.299 0.000 0.809 307 E CB -0.299 29.257 29.700 -0.240 0.000 0.755 307 E HN 0.333 nan 8.360 nan 0.000 0.449 308 L N 0.835 121.892 121.223 -0.277 0.000 2.011 308 L HA -0.311 4.029 4.340 0.001 0.000 0.225 308 L C 2.658 179.341 176.870 -0.313 0.000 1.084 308 L CA 1.418 56.062 54.840 -0.327 0.000 0.791 308 L CB -0.683 41.178 42.059 -0.331 0.000 0.898 308 L HN 0.237 nan 8.230 nan 0.000 0.440 309 L N -0.700 120.405 121.223 -0.196 0.000 2.079 309 L HA -0.259 4.081 4.340 0.001 0.000 0.210 309 L C 2.501 179.290 176.870 -0.136 0.000 1.081 309 L CA 1.438 56.224 54.840 -0.090 0.000 0.752 309 L CB -0.409 41.700 42.059 0.084 0.000 0.896 309 L HN 0.320 nan 8.230 nan 0.000 0.433 310 I N -0.403 120.001 120.570 -0.277 0.000 2.315 310 I HA -0.241 3.929 4.170 0.001 0.000 0.248 310 I C 2.797 178.417 176.117 -0.828 0.000 1.117 310 I CA 0.995 61.900 61.300 -0.659 0.000 1.404 310 I CB -0.413 37.331 38.000 -0.427 0.000 1.071 310 I HN 0.180 nan 8.210 nan 0.000 0.419 311 A N 0.960 123.485 122.820 -0.491 0.000 1.883 311 A HA -0.252 4.069 4.320 0.001 0.000 0.217 311 A C 2.524 179.892 177.584 -0.360 0.000 1.186 311 A CA 2.405 54.204 52.037 -0.396 0.000 0.624 311 A CB -0.927 17.884 19.000 -0.316 0.000 0.822 311 A HN 0.531 nan 8.150 nan 0.000 0.444 312 S N 0.532 116.032 115.700 -0.332 0.000 2.344 312 S HA -0.244 4.227 4.470 0.001 0.000 0.217 312 S C 1.946 176.486 174.600 -0.101 0.000 1.033 312 S CA 1.739 59.813 58.200 -0.209 0.000 1.017 312 S CB -1.341 61.742 63.200 -0.195 0.000 0.941 312 S HN 1.019 nan 8.310 nan 0.000 0.430 313 F N 1.714 121.606 119.950 -0.096 0.000 2.269 313 F HA 0.114 4.642 4.527 0.001 0.000 0.301 313 F C 2.468 178.209 175.800 -0.098 0.000 1.082 313 F CA 0.959 58.907 58.000 -0.088 0.000 1.360 313 F CB -0.792 38.148 39.000 -0.100 0.000 1.041 313 F HN 0.316 nan 8.300 nan 0.000 0.512 314 S N -0.277 115.039 115.700 -0.639 0.000 2.399 314 S HA -0.237 4.234 4.470 0.001 0.000 0.231 314 S C 2.156 176.664 174.600 -0.154 0.000 1.022 314 S CA 1.295 59.225 58.200 -0.450 0.000 0.983 314 S CB -0.893 61.955 63.200 -0.586 0.000 0.803 314 S HN 0.721 nan 8.310 nan 0.000 0.480 315 H N 0.774 119.727 119.070 -0.195 0.000 2.343 315 H HA 0.112 4.668 4.556 0.001 0.000 0.303 315 H C 2.381 177.671 175.328 -0.063 0.000 1.068 315 H CA 1.362 57.340 56.048 -0.117 0.000 1.359 315 H CB -0.175 29.520 29.762 -0.112 0.000 1.402 315 H HN 0.323 nan 8.280 nan 0.000 0.515 316 R N 0.508 121.037 120.500 0.048 0.000 2.200 316 R HA -0.052 4.288 4.340 0.001 0.000 0.234 316 R C 1.153 177.421 176.300 -0.053 0.000 1.127 316 R CA 1.279 57.388 56.100 0.016 0.000 0.989 316 R CB 0.080 30.420 30.300 0.066 0.000 0.869 316 R HN 0.114 nan 8.270 nan 0.000 0.459 317 S N 0.485 116.150 115.700 -0.059 0.000 2.679 317 S HA 0.112 4.582 4.470 0.001 0.000 0.233 317 S C 1.255 175.789 174.600 -0.109 0.000 0.951 317 S CA -0.362 57.785 58.200 -0.088 0.000 0.973 317 S CB 0.127 63.294 63.200 -0.055 0.000 0.778 317 S HN 0.211 nan 8.310 nan 0.000 0.477 318 I N 2.072 122.551 120.570 -0.150 0.000 2.179 318 I HA -0.167 4.004 4.170 0.001 0.000 0.242 318 I C 2.665 178.731 176.117 -0.085 0.000 1.088 318 I CA 1.193 62.404 61.300 -0.149 0.000 1.357 318 I CB -1.625 36.236 38.000 -0.231 0.000 1.051 318 I HN 0.329 nan 8.210 nan 0.000 0.409 319 A N 1.090 123.871 122.820 -0.065 0.000 1.855 319 A HA -0.073 4.248 4.320 0.001 0.000 0.215 319 A C 1.522 179.114 177.584 0.012 0.000 1.191 319 A CA 1.199 53.226 52.037 -0.018 0.000 0.613 319 A CB -1.228 17.773 19.000 0.001 0.000 0.829 319 A HN 0.273 nan 8.150 nan 0.000 0.442 320 V N -1.963 117.954 119.914 0.005 0.000 3.388 320 V HA -0.007 4.113 4.120 0.001 0.000 0.301 320 V C 0.950 177.079 176.094 0.059 0.000 1.160 320 V CA 0.975 63.305 62.300 0.051 0.000 1.277 320 V CB 0.148 31.922 31.823 -0.081 0.000 1.018 320 V HN 0.525 nan 8.190 nan 0.000 0.504 321 K N 0.099 120.574 120.400 0.125 0.000 2.102 321 K HA 0.177 4.498 4.320 0.001 0.000 0.208 321 K C 0.662 177.340 176.600 0.129 0.000 1.027 321 K CA 1.064 57.426 56.287 0.125 0.000 0.958 321 K CB 0.077 32.671 32.500 0.157 0.000 0.819 321 K HN 0.822 nan 8.250 nan 0.000 0.453 322 D N 0.352 120.877 120.400 0.209 0.000 2.980 322 D HA 0.269 4.910 4.640 0.001 0.000 0.333 322 D C -0.346 176.080 176.300 0.210 0.000 1.356 322 D CA 0.109 54.239 54.000 0.218 0.000 0.847 322 D CB 1.204 42.156 40.800 0.254 0.000 1.122 322 D HN 0.343 nan 8.370 nan 0.000 0.475 323 G N 0.199 109.025 108.800 0.044 0.000 2.650 323 G HA2 0.635 4.595 3.960 0.001 0.000 0.310 323 G HA3 0.635 4.595 3.960 0.001 0.000 0.310 323 G C -1.309 173.518 174.900 -0.122 0.000 1.270 323 G CA -0.684 44.416 45.100 0.000 0.000 0.810 323 G HN 0.136 nan 8.290 nan 0.000 0.493 324 I N -2.107 118.364 120.570 -0.165 0.000 2.969 324 I HA 0.831 5.002 4.170 0.001 0.000 0.307 324 I C -1.495 174.445 176.117 -0.295 0.000 1.149 324 I CA -1.215 59.961 61.300 -0.207 0.000 1.008 324 I CB 2.144 40.016 38.000 -0.214 0.000 1.232 324 I HN 0.329 nan 8.210 nan 0.000 0.435 325 L N 4.313 125.390 121.223 -0.243 0.000 2.332 325 L HA 0.495 4.836 4.340 0.001 0.000 0.269 325 L C 0.262 177.044 176.870 -0.146 0.000 1.016 325 L CA -0.566 54.149 54.840 -0.207 0.000 0.809 325 L CB 1.307 43.261 42.059 -0.174 0.000 1.280 325 L HN 0.570 nan 8.230 nan 0.000 0.447 326 L N 1.292 122.453 121.223 -0.104 0.000 2.966 326 L HA 0.436 4.777 4.340 0.001 0.000 0.262 326 L C 1.183 178.038 176.870 -0.026 0.000 1.165 326 L CA 0.770 55.548 54.840 -0.103 0.000 0.978 326 L CB -0.657 41.329 42.059 -0.121 0.000 1.337 326 L HN 0.876 nan 8.230 nan 0.000 0.563 327 A N -0.060 122.759 122.820 -0.001 0.000 3.779 327 A HA -0.246 4.075 4.320 0.001 0.000 0.240 327 A C 1.396 178.995 177.584 0.025 0.000 0.903 327 A CA 1.404 53.455 52.037 0.023 0.000 1.633 327 A CB -2.145 16.875 19.000 0.034 0.000 0.917 327 A HN 0.359 nan 8.150 nan 0.000 0.761 328 T N -2.268 112.296 114.554 0.017 0.000 3.214 328 T HA 0.515 4.866 4.350 0.001 0.000 0.264 328 T C 1.802 176.519 174.700 0.028 0.000 1.012 328 T CA 1.272 63.386 62.100 0.023 0.000 0.901 328 T CB -0.138 68.740 68.868 0.018 0.000 1.070 328 T HN 2.433 nan 8.240 nan 0.000 0.561 329 G N 1.590 110.410 108.800 0.034 0.000 2.295 329 G HA2 -0.203 3.757 3.960 0.001 0.000 0.287 329 G HA3 -0.203 3.757 3.960 0.001 0.000 0.287 329 G C -0.258 174.698 174.900 0.093 0.000 1.055 329 G CA 0.281 45.419 45.100 0.064 0.000 0.922 329 G HN 0.739 nan 8.290 nan 0.000 0.503 330 L N 0.676 121.945 121.223 0.077 0.000 2.415 330 L HA 0.477 4.817 4.340 0.001 0.000 0.268 330 L C 0.597 177.535 176.870 0.113 0.000 0.984 330 L CA -1.195 53.707 54.840 0.103 0.000 0.853 330 L CB 0.758 42.844 42.059 0.046 0.000 1.215 330 L HN 0.283 nan 8.230 nan 0.000 0.419 331 H N 2.488 121.556 119.070 -0.003 0.000 2.871 331 H HA 0.193 4.749 4.556 0.001 0.000 0.377 331 H C -0.264 175.038 175.328 -0.043 0.000 1.307 331 H CA 0.298 56.312 56.048 -0.057 0.000 1.449 331 H CB 0.783 30.526 29.762 -0.031 0.000 1.452 331 H HN 0.265 nan 8.280 nan 0.000 0.619 332 V N 1.988 121.894 119.914 -0.013 0.000 2.791 332 V HA 0.074 4.195 4.120 0.001 0.000 0.258 332 V C -0.668 175.469 176.094 0.072 0.000 0.875 332 V CA -0.657 61.680 62.300 0.061 0.000 0.922 332 V CB -0.386 31.487 31.823 0.083 0.000 1.034 332 V HN 0.765 nan 8.190 nan 0.000 0.492 333 H N 0.709 119.844 119.070 0.108 0.000 2.801 333 H HA 0.296 4.852 4.556 0.001 0.000 0.377 333 H C 1.522 176.756 175.328 -0.157 0.000 1.304 333 H CA 0.441 56.542 56.048 0.089 0.000 1.451 333 H CB 0.688 30.497 29.762 0.080 0.000 1.474 333 H HN 0.377 nan 8.280 nan 0.000 0.620 334 R N 0.776 121.304 120.500 0.048 0.000 2.235 334 R HA -0.272 4.069 4.340 0.001 0.000 0.222 334 R C 1.966 178.195 176.300 -0.117 0.000 1.095 334 R CA 2.230 58.249 56.100 -0.135 0.000 0.863 334 R CB -0.730 29.668 30.300 0.163 0.000 0.824 334 R HN 0.821 nan 8.270 nan 0.000 0.432 335 N N 0.256 119.004 118.700 0.079 0.000 2.202 335 N HA -0.270 4.470 4.740 0.001 0.000 0.197 335 N C 1.571 177.086 175.510 0.007 0.000 0.995 335 N CA 2.037 55.133 53.050 0.077 0.000 0.894 335 N CB -0.612 37.894 38.487 0.032 0.000 1.010 335 N HN 0.125 nan 8.380 nan 0.000 0.453 336 S N -0.749 114.911 115.700 -0.065 0.000 2.387 336 S HA 0.162 4.632 4.470 0.001 0.000 0.226 336 S C 1.913 176.411 174.600 -0.170 0.000 1.026 336 S CA 0.782 58.930 58.200 -0.086 0.000 0.972 336 S CB -0.504 62.667 63.200 -0.049 0.000 0.814 336 S HN 0.604 nan 8.310 nan 0.000 0.477 337 A N 1.028 123.611 122.820 -0.395 0.000 1.898 337 A HA -0.023 4.297 4.320 0.001 0.000 0.214 337 A C 1.949 179.378 177.584 -0.260 0.000 1.183 337 A CA 1.136 52.903 52.037 -0.451 0.000 0.622 337 A CB -1.045 17.332 19.000 -1.039 0.000 0.824 337 A HN 0.658 nan 8.150 nan 0.000 0.444 338 H N 0.508 119.464 119.070 -0.190 0.000 2.390 338 H HA -0.103 4.454 4.556 0.001 0.000 0.298 338 H C 2.498 177.801 175.328 -0.041 0.000 1.106 338 H CA 1.696 57.697 56.048 -0.078 0.000 1.297 338 H CB -0.229 29.493 29.762 -0.066 0.000 1.375 338 H HN 0.484 nan 8.280 nan 0.000 0.509 339 S N 0.504 116.241 115.700 0.063 0.000 2.359 339 S HA -0.129 4.341 4.470 0.001 0.000 0.224 339 S C 2.341 176.965 174.600 0.039 0.000 1.035 339 S CA 0.982 59.205 58.200 0.039 0.000 1.018 339 S CB -0.324 62.883 63.200 0.011 0.000 0.876 339 S HN 0.555 nan 8.310 nan 0.000 0.448 340 A N 0.493 123.325 122.820 0.019 0.000 2.248 340 A HA 0.398 4.719 4.320 0.001 0.000 0.210 340 A C 1.540 179.194 177.584 0.118 0.000 1.174 340 A CA 0.868 52.935 52.037 0.051 0.000 0.750 340 A CB -1.082 17.922 19.000 0.005 0.000 0.780 340 A HN 1.078 nan 8.150 nan 0.000 0.478 341 G N -1.439 107.415 108.800 0.090 0.000 2.256 341 G HA2 -0.103 3.858 3.960 0.001 0.000 0.272 341 G HA3 -0.103 3.858 3.960 0.001 0.000 0.272 341 G C 0.433 175.407 174.900 0.123 0.000 1.076 341 G CA 0.679 45.838 45.100 0.099 0.000 0.882 341 G HN 1.728 nan 8.290 nan 0.000 0.497 342 V N -3.774 116.198 119.914 0.098 0.000 3.355 342 V HA 0.628 4.749 4.120 0.001 0.000 0.330 342 V C 1.884 177.971 176.094 -0.012 0.000 1.479 342 V CA 0.947 63.342 62.300 0.157 0.000 1.150 342 V CB -0.056 31.930 31.823 0.273 0.000 1.044 342 V HN 0.969 nan 8.190 nan 0.000 0.501 343 G N 1.233 109.881 108.800 -0.253 0.000 2.450 343 G HA2 -0.123 3.838 3.960 0.001 0.000 0.220 343 G HA3 -0.123 3.838 3.960 0.001 0.000 0.220 343 G C 1.455 176.138 174.900 -0.362 0.000 1.130 343 G CA 1.599 46.148 45.100 -0.918 0.000 0.760 343 G HN 0.901 nan 8.290 nan 0.000 0.557 344 A N 0.860 123.662 122.820 -0.030 0.000 1.826 344 A HA 0.089 4.409 4.320 0.001 0.000 0.214 344 A C 2.331 179.959 177.584 0.072 0.000 1.212 344 A CA 1.503 53.588 52.037 0.081 0.000 0.605 344 A CB -0.617 18.444 19.000 0.102 0.000 0.861 344 A HN 0.403 nan 8.150 nan 0.000 0.447 345 I N -1.279 119.329 120.570 0.063 0.000 2.185 345 I HA -0.274 3.897 4.170 0.001 0.000 0.246 345 I C 2.096 178.221 176.117 0.013 0.000 1.088 345 I CA 1.737 63.032 61.300 -0.009 0.000 1.347 345 I CB -0.492 37.406 38.000 -0.170 0.000 1.041 345 I HN 0.411 nan 8.210 nan 0.000 0.415 346 F N 1.518 121.410 119.950 -0.097 0.000 2.026 346 F HA -0.286 4.241 4.527 0.001 0.000 0.296 346 F C 2.303 178.068 175.800 -0.059 0.000 1.133 346 F CA 2.341 60.290 58.000 -0.086 0.000 1.188 346 F CB -0.738 38.181 39.000 -0.135 0.000 0.968 346 F HN 0.128 nan 8.300 nan 0.000 0.476 347 D N -0.056 120.511 120.400 0.277 0.000 2.158 347 D HA -0.207 4.434 4.640 0.001 0.000 0.197 347 D C 2.396 178.713 176.300 0.030 0.000 0.995 347 D CA 1.138 55.245 54.000 0.177 0.000 0.846 347 D CB -0.450 40.464 40.800 0.191 0.000 0.941 347 D HN 0.288 nan 8.370 nan 0.000 0.456 348 R N 0.320 120.825 120.500 0.008 0.000 2.091 348 R HA -0.130 4.210 4.340 0.001 0.000 0.238 348 R C 2.211 178.461 176.300 -0.084 0.000 1.136 348 R CA 0.971 57.052 56.100 -0.031 0.000 0.959 348 R CB -0.256 30.025 30.300 -0.033 0.000 0.856 348 R HN 0.043 nan 8.270 nan 0.000 0.437 349 V N 1.167 120.999 119.914 -0.136 0.000 2.287 349 V HA -0.283 3.838 4.120 0.001 0.000 0.248 349 V C 2.399 178.381 176.094 -0.186 0.000 1.053 349 V CA 1.437 63.623 62.300 -0.190 0.000 1.027 349 V CB -0.474 31.194 31.823 -0.259 0.000 0.646 349 V HN 0.367 nan 8.190 nan 0.000 0.447 350 L N 0.760 121.868 121.223 -0.193 0.000 2.012 350 L HA -0.176 4.164 4.340 0.001 0.000 0.210 350 L C 2.657 179.483 176.870 -0.073 0.000 1.073 350 L CA 3.041 57.805 54.840 -0.126 0.000 0.748 350 L CB -1.472 40.559 42.059 -0.046 0.000 0.891 350 L HN 0.693 nan 8.230 nan 0.000 0.431 351 T N -5.433 109.091 114.554 -0.051 0.000 3.037 351 T HA 0.012 4.363 4.350 0.001 0.000 0.252 351 T C 1.500 176.167 174.700 -0.054 0.000 1.073 351 T CA 0.124 62.200 62.100 -0.039 0.000 1.091 351 T CB 0.043 68.903 68.868 -0.014 0.000 0.935 351 T HN 0.261 nan 8.240 nan 0.000 0.488 352 E N 0.256 120.415 120.200 -0.069 0.000 2.478 352 E HA 0.315 4.666 4.350 0.001 0.000 0.194 352 E C 1.345 177.887 176.600 -0.096 0.000 1.045 352 E CA 0.199 56.553 56.400 -0.075 0.000 0.868 352 E CB 0.214 29.869 29.700 -0.075 0.000 0.885 352 E HN 0.492 nan 8.360 nan 0.000 0.505 353 L N -1.481 119.674 121.223 -0.113 0.000 2.920 353 L HA 0.066 4.406 4.340 0.001 0.000 0.168 353 L C 1.987 178.786 176.870 -0.119 0.000 1.141 353 L CA 0.101 54.861 54.840 -0.134 0.000 0.859 353 L CB -0.240 41.706 42.059 -0.188 0.000 1.398 353 L HN -0.083 nan 8.230 nan 0.000 0.517 354 V N 0.041 119.880 119.914 -0.125 0.000 2.220 354 V HA -0.284 3.837 4.120 0.001 0.000 0.246 354 V C 2.584 178.630 176.094 -0.080 0.000 1.049 354 V CA 2.370 64.605 62.300 -0.107 0.000 1.003 354 V CB -0.525 31.235 31.823 -0.105 0.000 0.634 354 V HN 0.369 nan 8.190 nan 0.000 0.444 355 S N -0.685 114.977 115.700 -0.065 0.000 2.400 355 S HA -0.265 4.206 4.470 0.001 0.000 0.234 355 S C 2.019 176.590 174.600 -0.049 0.000 1.049 355 S CA 1.614 59.787 58.200 -0.046 0.000 1.039 355 S CB -0.304 62.876 63.200 -0.035 0.000 0.856 355 S HN 0.449 nan 8.310 nan 0.000 0.465 356 K N 0.956 121.321 120.400 -0.059 0.000 1.991 356 K HA 0.152 4.472 4.320 0.001 0.000 0.207 356 K C 2.195 178.760 176.600 -0.057 0.000 1.045 356 K CA 0.988 57.240 56.287 -0.058 0.000 0.937 356 K CB -0.802 31.658 32.500 -0.066 0.000 0.720 356 K HN 0.385 nan 8.250 nan 0.000 0.438 357 M N 0.459 120.021 119.600 -0.062 0.000 2.089 357 M HA -0.245 4.235 4.480 0.001 0.000 0.257 357 M C 2.467 178.737 176.300 -0.051 0.000 1.071 357 M CA 1.719 56.991 55.300 -0.047 0.000 1.096 357 M CB -0.371 32.205 32.600 -0.040 0.000 1.330 357 M HN 0.140 nan 8.290 nan 0.000 0.403 358 R N 0.653 121.113 120.500 -0.067 0.000 2.088 358 R HA -0.163 4.177 4.340 0.001 0.000 0.232 358 R C 1.183 177.460 176.300 -0.038 0.000 1.136 358 R CA 1.918 57.981 56.100 -0.061 0.000 0.926 358 R CB -0.323 29.941 30.300 -0.060 0.000 0.837 358 R HN 0.335 nan 8.270 nan 0.000 0.429 359 D N 0.059 120.438 120.400 -0.034 0.000 2.417 359 D HA -0.164 4.476 4.640 0.001 0.000 0.240 359 D C 1.192 177.475 176.300 -0.028 0.000 1.062 359 D CA 0.892 54.877 54.000 -0.026 0.000 0.959 359 D CB 0.152 40.937 40.800 -0.025 0.000 0.877 359 D HN 0.411 nan 8.370 nan 0.000 0.528 360 M N -0.585 118.996 119.600 -0.032 0.000 2.231 360 M HA -0.007 4.473 4.480 0.001 0.000 0.347 360 M C -0.967 175.316 176.300 -0.029 0.000 0.901 360 M CA 0.044 55.319 55.300 -0.041 0.000 1.064 360 M CB 0.670 33.237 32.600 -0.055 0.000 1.861 360 M HN -0.284 nan 8.290 nan 0.000 0.638 361 Q N 2.011 121.804 119.800 -0.010 0.000 2.443 361 Q HA -0.183 4.157 4.340 0.001 0.000 0.362 361 Q C -0.299 175.730 176.000 0.047 0.000 1.423 361 Q CA 0.733 56.548 55.803 0.020 0.000 1.037 361 Q CB -1.401 27.364 28.738 0.046 0.000 1.208 361 Q HN 0.651 nan 8.270 nan 0.000 0.334 362 M N 2.220 121.856 119.600 0.060 0.000 2.251 362 M HA 0.038 4.519 4.480 0.001 0.000 0.346 362 M C 0.296 176.733 176.300 0.229 0.000 1.499 362 M CA 0.070 55.440 55.300 0.117 0.000 1.128 362 M CB 0.406 33.092 32.600 0.144 0.000 1.809 362 M HN 0.260 nan 8.290 nan 0.000 0.464 363 D N 4.046 124.553 120.400 0.179 0.000 2.488 363 D HA -0.076 4.564 4.640 0.001 0.000 0.238 363 D C 0.578 176.937 176.300 0.099 0.000 1.138 363 D CA 0.390 54.520 54.000 0.217 0.000 0.873 363 D CB 1.150 42.153 40.800 0.339 0.000 1.183 363 D HN 0.659 nan 8.370 nan 0.000 0.458 364 K N 1.824 122.273 120.400 0.082 0.000 2.026 364 K HA -0.130 4.190 4.320 0.001 0.000 0.208 364 K C 1.878 178.416 176.600 -0.103 0.000 1.048 364 K CA 1.825 58.068 56.287 -0.072 0.000 0.929 364 K CB -0.492 32.018 32.500 0.016 0.000 0.713 364 K HN 0.442 nan 8.250 nan 0.000 0.439 365 T N 1.012 115.529 114.554 -0.062 0.000 2.665 365 T HA -0.185 4.166 4.350 0.001 0.000 0.268 365 T C 1.467 176.009 174.700 -0.262 0.000 1.035 365 T CA 1.946 63.934 62.100 -0.188 0.000 1.151 365 T CB -0.297 68.359 68.868 -0.354 0.000 0.862 365 T HN 0.410 nan 8.240 nan 0.000 0.438 366 E N 0.556 120.622 120.200 -0.222 0.000 2.038 366 E HA -0.125 4.226 4.350 0.001 0.000 0.195 366 E C 2.179 178.703 176.600 -0.127 0.000 1.000 366 E CA 1.093 57.401 56.400 -0.153 0.000 0.803 366 E CB -0.348 29.332 29.700 -0.034 0.000 0.750 366 E HN 0.283 nan 8.360 nan 0.000 0.448 367 L N 0.862 121.989 121.223 -0.159 0.000 2.187 367 L HA -0.069 4.272 4.340 0.001 0.000 0.213 367 L C 1.921 178.701 176.870 -0.150 0.000 1.100 367 L CA 2.110 56.821 54.840 -0.214 0.000 0.765 367 L CB -0.688 41.092 42.059 -0.465 0.000 0.904 367 L HN 0.088 nan 8.230 nan 0.000 0.437 368 G N -1.102 107.632 108.800 -0.110 0.000 2.414 368 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 368 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 368 G C 1.523 176.427 174.900 0.006 0.000 1.188 368 G CA 0.835 45.932 45.100 -0.005 0.000 0.783 368 G HN 0.516 nan 8.290 nan 0.000 0.537 369 C N 0.395 119.657 119.300 -0.064 0.000 2.413 369 C HA 0.005 4.466 4.460 0.001 0.000 0.277 369 C C 2.931 177.904 174.990 -0.029 0.000 1.228 369 C CA 0.657 59.647 59.018 -0.046 0.000 1.731 369 C CB -1.208 26.506 27.740 -0.043 0.000 2.042 369 C HN 0.432 nan 8.230 nan 0.000 0.468 370 L N 0.191 121.389 121.223 -0.042 0.000 1.997 370 L HA -0.253 4.088 4.340 0.001 0.000 0.216 370 L C 2.882 179.708 176.870 -0.074 0.000 1.074 370 L CA 1.805 56.613 54.840 -0.055 0.000 0.763 370 L CB -0.713 41.295 42.059 -0.086 0.000 0.890 370 L HN 0.352 nan 8.230 nan 0.000 0.434 371 R N -0.504 119.946 120.500 -0.082 0.000 2.127 371 R HA -0.181 4.159 4.340 0.001 0.000 0.238 371 R C 2.346 178.653 176.300 0.011 0.000 1.134 371 R CA 1.334 57.360 56.100 -0.123 0.000 0.975 371 R CB -0.413 29.736 30.300 -0.251 0.000 0.865 371 R HN 0.430 nan 8.270 nan 0.000 0.447 372 A N 0.783 123.637 122.820 0.057 0.000 1.897 372 A HA -0.096 4.225 4.320 0.001 0.000 0.215 372 A C 2.083 179.436 177.584 -0.385 0.000 1.181 372 A CA 1.001 52.926 52.037 -0.187 0.000 0.620 372 A CB -0.319 18.527 19.000 -0.256 0.000 0.821 372 A HN 0.181 nan 8.150 nan 0.000 0.443 373 I N -0.248 120.218 120.570 -0.173 0.000 2.315 373 I HA -0.197 3.973 4.170 0.001 0.000 0.248 373 I C 2.286 178.360 176.117 -0.072 0.000 1.117 373 I CA 0.990 62.228 61.300 -0.104 0.000 1.404 373 I CB -0.221 37.767 38.000 -0.019 0.000 1.071 373 I HN 0.150 nan 8.210 nan 0.000 0.419 374 V N 0.762 120.624 119.914 -0.087 0.000 2.343 374 V HA -0.286 3.835 4.120 0.001 0.000 0.247 374 V C 2.402 178.453 176.094 -0.072 0.000 1.051 374 V CA 1.618 63.870 62.300 -0.079 0.000 1.036 374 V CB -0.585 31.164 31.823 -0.123 0.000 0.654 374 V HN 0.353 nan 8.190 nan 0.000 0.451 375 L N -0.124 121.022 121.223 -0.130 0.000 1.989 375 L HA -0.107 4.234 4.340 0.001 0.000 0.211 375 L C 1.480 178.365 176.870 0.024 0.000 1.071 375 L CA 1.829 56.595 54.840 -0.123 0.000 0.749 375 L CB -0.528 41.355 42.059 -0.294 0.000 0.890 375 L HN 0.296 nan 8.230 nan 0.000 0.431 376 F N 0.639 120.594 119.950 0.009 0.000 2.626 376 F HA 0.033 4.560 4.527 0.001 0.000 0.374 376 F C 0.527 176.323 175.800 -0.006 0.000 1.184 376 F CA -0.580 57.423 58.000 0.004 0.000 1.339 376 F CB -0.974 37.999 39.000 -0.045 0.000 1.730 376 F HN 0.224 nan 8.300 nan 0.000 0.650 377 N N 3.442 122.251 118.700 0.183 0.000 2.469 377 N HA 0.134 4.875 4.740 0.001 0.000 0.239 377 N C -1.458 174.110 175.510 0.097 0.000 1.053 377 N CA -2.354 50.760 53.050 0.106 0.000 0.937 377 N CB 0.831 39.357 38.487 0.066 0.000 1.163 377 N HN -0.009 nan 8.380 nan 0.000 0.509 378 P HA 0.003 nan 4.420 nan 0.000 0.237 378 P C -0.286 177.037 177.300 0.039 0.000 1.178 378 P CA 0.719 63.849 63.100 0.049 0.000 0.766 378 P CB 0.547 32.266 31.700 0.031 0.000 0.876 379 D N -0.446 119.978 120.400 0.040 0.000 2.348 379 D HA 0.021 4.662 4.640 0.001 0.000 0.211 379 D C 0.456 176.774 176.300 0.031 0.000 0.998 379 D CA 0.399 54.416 54.000 0.029 0.000 0.873 379 D CB -0.134 40.680 40.800 0.023 0.000 0.925 379 D HN 0.082 nan 8.370 nan 0.000 0.524 380 S N 1.508 117.234 115.700 0.043 0.000 2.575 380 S HA -0.014 4.457 4.470 0.001 0.000 0.295 380 S C 0.567 175.192 174.600 0.043 0.000 1.267 380 S CA 0.121 58.350 58.200 0.048 0.000 1.074 380 S CB 0.781 64.023 63.200 0.070 0.000 0.829 380 S HN 0.057 nan 8.310 nan 0.000 0.497 381 K N 2.071 122.493 120.400 0.038 0.000 2.379 381 K HA 0.331 4.651 4.320 0.001 0.000 0.284 381 K C 0.910 177.532 176.600 0.037 0.000 1.044 381 K CA 0.387 56.692 56.287 0.031 0.000 0.974 381 K CB 0.557 33.072 32.500 0.026 0.000 0.962 381 K HN 0.965 nan 8.250 nan 0.000 0.474 382 G N 3.063 111.881 108.800 0.030 0.000 2.455 382 G HA2 -0.164 3.796 3.960 0.001 0.000 0.169 382 G HA3 -0.164 3.796 3.960 0.001 0.000 0.169 382 G C -0.457 174.462 174.900 0.032 0.000 1.074 382 G CA -0.778 44.340 45.100 0.030 0.000 0.796 382 G HN 0.458 nan 8.290 nan 0.000 0.489 383 L N 1.265 122.504 121.223 0.026 0.000 2.282 383 L HA 0.452 4.792 4.340 0.001 0.000 0.288 383 L C 1.909 178.786 176.870 0.013 0.000 1.033 383 L CA -0.217 54.638 54.840 0.025 0.000 0.807 383 L CB 1.667 43.742 42.059 0.026 0.000 1.209 383 L HN 0.386 nan 8.230 nan 0.000 0.423 384 S N 1.209 116.915 115.700 0.010 0.000 2.469 384 S HA -0.092 4.378 4.470 0.001 0.000 0.238 384 S C 0.755 175.353 174.600 -0.004 0.000 0.998 384 S CA 0.589 58.790 58.200 0.002 0.000 0.957 384 S CB -0.191 63.008 63.200 -0.001 0.000 0.764 384 S HN 0.800 nan 8.310 nan 0.000 0.514 385 N N 0.356 119.053 118.700 -0.004 0.000 3.321 385 N HA 0.214 4.954 4.740 0.001 0.000 0.217 385 N C -3.036 172.466 175.510 -0.012 0.000 1.405 385 N CA -0.911 52.132 53.050 -0.011 0.000 0.799 385 N CB 1.153 39.630 38.487 -0.018 0.000 1.619 385 N HN -0.144 nan 8.380 nan 0.000 0.648 386 P HA -0.100 nan 4.420 nan 0.000 0.214 386 P C 1.310 178.598 177.300 -0.019 0.000 1.163 386 P CA 2.146 65.242 63.100 -0.005 0.000 0.889 386 P CB 0.294 31.993 31.700 -0.002 0.000 0.790 387 A N 0.242 123.049 122.820 -0.022 0.000 1.894 387 A HA -0.363 3.958 4.320 0.001 0.000 0.220 387 A C 2.136 179.689 177.584 -0.051 0.000 1.237 387 A CA 2.575 54.594 52.037 -0.030 0.000 0.660 387 A CB -1.624 17.361 19.000 -0.026 0.000 0.835 387 A HN 0.248 nan 8.150 nan 0.000 0.461 388 E N -0.848 119.319 120.200 -0.055 0.000 2.086 388 E HA -0.198 4.152 4.350 0.001 0.000 0.200 388 E C 2.007 178.524 176.600 -0.137 0.000 1.012 388 E CA 1.664 58.015 56.400 -0.082 0.000 0.812 388 E CB -0.414 29.247 29.700 -0.065 0.000 0.743 388 E HN 0.482 nan 8.360 nan 0.000 0.453 389 V N 1.086 120.931 119.914 -0.114 0.000 2.323 389 V HA -0.223 3.897 4.120 0.001 0.000 0.244 389 V C 2.386 178.392 176.094 -0.147 0.000 1.041 389 V CA 1.927 64.132 62.300 -0.158 0.000 1.025 389 V CB -0.511 31.287 31.823 -0.041 0.000 0.656 389 V HN 0.236 nan 8.190 nan 0.000 0.451 390 E N 1.689 121.847 120.200 -0.071 0.000 2.070 390 E HA -0.251 4.100 4.350 0.001 0.000 0.197 390 E C 2.047 178.593 176.600 -0.089 0.000 1.004 390 E CA 2.175 58.548 56.400 -0.045 0.000 0.805 390 E CB -0.686 29.008 29.700 -0.010 0.000 0.744 390 E HN 0.454 nan 8.360 nan 0.000 0.451 391 A N 0.468 123.226 122.820 -0.103 0.000 1.859 391 A HA -0.225 4.095 4.320 0.001 0.000 0.218 391 A C 2.280 179.744 177.584 -0.200 0.000 1.209 391 A CA 2.108 54.074 52.037 -0.120 0.000 0.639 391 A CB -1.177 17.756 19.000 -0.112 0.000 0.835 391 A HN 0.354 nan 8.150 nan 0.000 0.450 392 L N -0.296 120.727 121.223 -0.333 0.000 2.013 392 L HA -0.229 4.112 4.340 0.001 0.000 0.212 392 L C 2.716 179.378 176.870 -0.347 0.000 1.073 392 L CA 2.513 57.026 54.840 -0.544 0.000 0.753 392 L CB -0.764 40.588 42.059 -1.179 0.000 0.890 392 L HN 0.600 nan 8.230 nan 0.000 0.432 393 R N -0.114 120.245 120.500 -0.236 0.000 2.091 393 R HA -0.187 4.154 4.340 0.001 0.000 0.238 393 R C 2.093 178.112 176.300 -0.468 0.000 1.136 393 R CA 1.732 57.756 56.100 -0.128 0.000 0.959 393 R CB -0.334 29.872 30.300 -0.156 0.000 0.856 393 R HN 0.446 nan 8.270 nan 0.000 0.437 394 E N 0.143 120.159 120.200 -0.308 0.000 2.209 394 E HA -0.179 4.171 4.350 0.001 0.000 0.196 394 E C 1.846 178.431 176.600 -0.026 0.000 0.993 394 E CA 0.964 57.302 56.400 -0.103 0.000 0.819 394 E CB 0.143 29.885 29.700 0.070 0.000 0.745 394 E HN 0.299 nan 8.360 nan 0.000 0.477 395 K N 0.413 120.759 120.400 -0.089 0.000 1.985 395 K HA -0.105 4.216 4.320 0.001 0.000 0.210 395 K C 2.256 178.852 176.600 -0.006 0.000 1.047 395 K CA 0.827 57.082 56.287 -0.053 0.000 0.932 395 K CB -0.872 31.555 32.500 -0.122 0.000 0.716 395 K HN 0.054 nan 8.250 nan 0.000 0.439 396 V N 1.374 121.274 119.914 -0.023 0.000 2.527 396 V HA -0.259 3.862 4.120 0.001 0.000 0.255 396 V C 2.223 178.397 176.094 0.135 0.000 1.081 396 V CA 1.611 63.925 62.300 0.024 0.000 1.092 396 V CB -0.839 30.987 31.823 0.004 0.000 0.673 396 V HN 0.153 nan 8.190 nan 0.000 0.470 397 Y N 0.478 120.849 120.300 0.118 0.000 2.242 397 Y HA -0.054 4.497 4.550 0.001 0.000 0.291 397 Y C 2.431 178.350 175.900 0.031 0.000 1.137 397 Y CA 0.623 58.835 58.100 0.187 0.000 1.181 397 Y CB -1.223 37.346 38.460 0.182 0.000 0.989 397 Y HN 0.226 nan 8.280 nan 0.000 0.527 398 A N -0.500 122.406 122.820 0.144 0.000 1.826 398 A HA -0.147 4.173 4.320 0.001 0.000 0.214 398 A C 2.518 180.083 177.584 -0.032 0.000 1.212 398 A CA 1.878 53.917 52.037 0.003 0.000 0.605 398 A CB -1.241 17.765 19.000 0.010 0.000 0.861 398 A HN 0.331 nan 8.150 nan 0.000 0.447 399 S N -0.370 115.334 115.700 0.007 0.000 2.389 399 S HA -0.242 4.228 4.470 0.001 0.000 0.231 399 S C 1.873 176.490 174.600 0.030 0.000 1.052 399 S CA 1.887 60.094 58.200 0.012 0.000 1.053 399 S CB -0.560 62.654 63.200 0.023 0.000 0.886 399 S HN 0.498 nan 8.310 nan 0.000 0.456 400 L N 1.538 122.797 121.223 0.060 0.000 2.109 400 L HA 0.042 4.383 4.340 0.001 0.000 0.207 400 L C 2.222 179.115 176.870 0.038 0.000 1.086 400 L CA 1.784 56.695 54.840 0.120 0.000 0.760 400 L CB -0.592 41.626 42.059 0.264 0.000 0.910 400 L HN 0.286 nan 8.230 nan 0.000 0.437 401 E N -0.557 119.468 120.200 -0.293 0.000 2.047 401 E HA -0.216 4.134 4.350 0.001 0.000 0.191 401 E C 2.077 178.486 176.600 -0.319 0.000 0.987 401 E CA 1.068 57.031 56.400 -0.729 0.000 0.799 401 E CB -0.102 29.024 29.700 -0.957 0.000 0.752 401 E HN 0.611 nan 8.360 nan 0.000 0.449 402 A N 0.734 123.409 122.820 -0.243 0.000 1.845 402 A HA -0.237 4.084 4.320 0.001 0.000 0.215 402 A C 2.083 179.401 177.584 -0.444 0.000 1.195 402 A CA 1.663 53.497 52.037 -0.340 0.000 0.616 402 A CB -1.237 17.599 19.000 -0.275 0.000 0.832 402 A HN 0.585 nan 8.150 nan 0.000 0.443 403 Y N 0.353 120.472 120.300 -0.302 0.000 2.228 403 Y HA -0.346 4.205 4.550 0.001 0.000 0.285 403 Y C 2.375 178.248 175.900 -0.044 0.000 1.178 403 Y CA 1.587 59.590 58.100 -0.161 0.000 1.202 403 Y CB -0.694 37.752 38.460 -0.023 0.000 0.974 403 Y HN 0.394 nan 8.280 nan 0.000 0.527 404 C N -0.070 119.355 119.300 0.208 0.000 2.505 404 C HA -0.044 4.416 4.460 0.001 0.000 0.279 404 C C 2.621 177.688 174.990 0.128 0.000 1.316 404 C CA 0.884 60.069 59.018 0.279 0.000 1.720 404 C CB -0.950 26.971 27.740 0.302 0.000 2.050 404 C HN 0.541 nan 8.230 nan 0.000 0.493 405 K N 0.155 120.557 120.400 0.003 0.000 2.127 405 K HA -0.204 4.117 4.320 0.001 0.000 0.208 405 K C 1.565 178.269 176.600 0.173 0.000 1.047 405 K CA 1.730 58.051 56.287 0.056 0.000 0.927 405 K CB -0.178 32.328 32.500 0.010 0.000 0.716 405 K HN 0.736 nan 8.250 nan 0.000 0.450 406 H N -1.165 117.869 119.070 -0.060 0.000 2.272 406 H HA -0.004 4.553 4.556 0.001 0.000 0.320 406 H C 1.976 177.182 175.328 -0.204 0.000 1.072 406 H CA 0.468 56.440 56.048 -0.126 0.000 1.458 406 H CB -0.082 29.582 29.762 -0.163 0.000 1.456 406 H HN -0.090 nan 8.280 nan 0.000 0.551 407 K N 0.680 120.932 120.400 -0.247 0.000 2.304 407 K HA -0.176 4.145 4.320 0.001 0.000 0.204 407 K C -0.547 175.643 176.600 -0.684 0.000 1.044 407 K CA 1.407 57.350 56.287 -0.573 0.000 0.932 407 K CB -0.131 31.793 32.500 -0.960 0.000 0.735 407 K HN 0.389 nan 8.250 nan 0.000 0.468 408 Y N -2.061 118.227 120.300 -0.019 0.000 2.529 408 Y HA 0.253 4.804 4.550 0.001 0.000 0.319 408 Y C -2.185 173.731 175.900 0.027 0.000 1.063 408 Y CA -1.897 56.214 58.100 0.017 0.000 1.178 408 Y CB 1.397 39.886 38.460 0.048 0.000 1.123 408 Y HN 0.001 nan 8.280 nan 0.000 0.625 409 P HA -0.118 nan 4.420 nan 0.000 0.222 409 P C 0.960 178.308 177.300 0.080 0.000 1.147 409 P CA 1.482 64.632 63.100 0.083 0.000 0.790 409 P CB 0.447 32.170 31.700 0.039 0.000 0.780 410 E N -0.864 119.392 120.200 0.092 0.000 2.435 410 E HA -0.019 4.332 4.350 0.001 0.000 0.195 410 E C 0.522 177.168 176.600 0.076 0.000 1.029 410 E CA 0.322 56.766 56.400 0.073 0.000 0.865 410 E CB 0.007 29.747 29.700 0.068 0.000 0.833 410 E HN 0.449 nan 8.360 nan 0.000 0.510 411 Q N 0.832 120.694 119.800 0.104 0.000 2.509 411 Q HA 0.129 4.470 4.340 0.001 0.000 0.230 411 Q C -2.034 174.008 176.000 0.071 0.000 1.089 411 Q CA -1.715 54.132 55.803 0.073 0.000 0.901 411 Q CB 1.256 30.025 28.738 0.052 0.000 1.208 411 Q HN 0.024 nan 8.270 nan 0.000 0.529 412 P HA -0.193 nan 4.420 nan 0.000 0.205 412 P C 0.740 178.079 177.300 0.065 0.000 1.164 412 P CA 1.063 64.196 63.100 0.055 0.000 0.938 412 P CB 0.111 31.834 31.700 0.038 0.000 0.777 413 G N -0.378 108.450 108.800 0.047 0.000 3.401 413 G HA2 -0.017 3.944 3.960 0.001 0.000 0.251 413 G HA3 -0.017 3.944 3.960 0.001 0.000 0.251 413 G C 1.031 175.951 174.900 0.034 0.000 0.960 413 G CA -0.236 44.893 45.100 0.048 0.000 1.900 413 G HN 0.154 nan 8.290 nan 0.000 0.645 414 R N 0.166 120.700 120.500 0.058 0.000 2.112 414 R HA 0.031 4.372 4.340 0.001 0.000 0.216 414 R C 1.799 178.130 176.300 0.052 0.000 1.080 414 R CA 0.240 56.346 56.100 0.010 0.000 0.996 414 R CB -0.199 30.080 30.300 -0.036 0.000 0.902 414 R HN 0.387 nan 8.270 nan 0.000 0.449 415 F N 1.669 121.610 119.950 -0.015 0.000 2.095 415 F HA -0.138 4.389 4.527 0.001 0.000 0.298 415 F C 1.990 177.772 175.800 -0.030 0.000 1.104 415 F CA 1.478 59.474 58.000 -0.006 0.000 1.232 415 F CB -0.656 38.349 39.000 0.008 0.000 0.987 415 F HN 0.114 nan 8.300 nan 0.000 0.475 416 A N 0.483 123.242 122.820 -0.102 0.000 1.841 416 A HA -0.243 4.078 4.320 0.001 0.000 0.216 416 A C 2.263 179.731 177.584 -0.194 0.000 1.199 416 A CA 1.998 53.916 52.037 -0.197 0.000 0.621 416 A CB -0.975 17.987 19.000 -0.063 0.000 0.835 416 A HN 0.421 nan 8.150 nan 0.000 0.445 417 K N -0.537 119.794 120.400 -0.115 0.000 2.442 417 K HA -0.042 4.279 4.320 0.001 0.000 0.199 417 K C 1.658 178.182 176.600 -0.127 0.000 1.044 417 K CA 0.591 56.815 56.287 -0.106 0.000 0.941 417 K CB -0.164 32.291 32.500 -0.075 0.000 0.759 417 K HN 0.415 nan 8.250 nan 0.000 0.472 418 L N 0.559 121.686 121.223 -0.159 0.000 2.202 418 L HA -0.013 4.327 4.340 0.001 0.000 0.205 418 L C 1.669 178.422 176.870 -0.195 0.000 1.083 418 L CA 1.299 56.047 54.840 -0.152 0.000 0.790 418 L CB -0.312 41.677 42.059 -0.116 0.000 0.942 418 L HN 0.199 nan 8.230 nan 0.000 0.452 419 L N -0.513 120.530 121.223 -0.300 0.000 2.179 419 L HA -0.133 4.208 4.340 0.001 0.000 0.208 419 L C 2.216 178.972 176.870 -0.190 0.000 1.096 419 L CA 0.526 55.195 54.840 -0.285 0.000 0.779 419 L CB -0.232 41.565 42.059 -0.437 0.000 0.922 419 L HN 0.186 nan 8.230 nan 0.000 0.443 420 L N -0.290 120.829 121.223 -0.173 0.000 2.700 420 L HA -0.099 4.242 4.340 0.001 0.000 0.240 420 L C 2.247 179.051 176.870 -0.110 0.000 1.162 420 L CA 0.034 54.798 54.840 -0.127 0.000 0.874 420 L CB -0.448 41.544 42.059 -0.111 0.000 1.001 420 L HN 0.220 nan 8.230 nan 0.000 0.447 421 R N -0.164 120.266 120.500 -0.117 0.000 2.140 421 R HA 0.083 4.423 4.340 0.001 0.000 0.213 421 R C 2.110 178.345 176.300 -0.110 0.000 1.059 421 R CA 0.657 56.692 56.100 -0.109 0.000 1.000 421 R CB -0.416 29.818 30.300 -0.110 0.000 0.910 421 R HN 0.352 nan 8.270 nan 0.000 0.455 422 L N 0.851 122.009 121.223 -0.108 0.000 2.013 422 L HA -0.181 4.159 4.340 0.001 0.000 0.212 422 L C -0.583 176.231 176.870 -0.093 0.000 1.073 422 L CA 1.742 56.523 54.840 -0.099 0.000 0.753 422 L CB -1.638 40.373 42.059 -0.080 0.000 0.890 422 L HN 0.108 nan 8.230 nan 0.000 0.432 423 P HA -0.211 nan 4.420 nan 0.000 0.213 423 P C 1.582 178.832 177.300 -0.084 0.000 1.170 423 P CA 1.946 65.000 63.100 -0.077 0.000 0.902 423 P CB -0.061 31.597 31.700 -0.070 0.000 0.789 424 A N -0.919 121.848 122.820 -0.088 0.000 1.948 424 A HA -0.231 4.090 4.320 0.001 0.000 0.220 424 A C 2.190 179.706 177.584 -0.113 0.000 1.177 424 A CA 1.791 53.772 52.037 -0.093 0.000 0.636 424 A CB -1.721 17.222 19.000 -0.094 0.000 0.815 424 A HN 0.166 nan 8.150 nan 0.000 0.449 425 L N -0.487 120.660 121.223 -0.127 0.000 2.027 425 L HA -0.107 4.234 4.340 0.001 0.000 0.206 425 L C 2.512 179.295 176.870 -0.146 0.000 1.074 425 L CA 2.427 57.175 54.840 -0.154 0.000 0.745 425 L CB -0.536 41.424 42.059 -0.164 0.000 0.898 425 L HN 0.475 nan 8.230 nan 0.000 0.433 426 R N -1.214 119.213 120.500 -0.123 0.000 2.070 426 R HA -0.174 4.167 4.340 0.001 0.000 0.233 426 R C 2.494 178.730 176.300 -0.106 0.000 1.137 426 R CA 1.623 57.654 56.100 -0.114 0.000 0.945 426 R CB -0.569 29.677 30.300 -0.090 0.000 0.845 426 R HN 0.468 nan 8.270 nan 0.000 0.430 427 S N 0.428 116.073 115.700 -0.092 0.000 2.369 427 S HA -0.194 4.277 4.470 0.001 0.000 0.225 427 S C 1.958 176.505 174.600 -0.088 0.000 1.043 427 S CA 1.868 60.020 58.200 -0.080 0.000 1.074 427 S CB -0.310 62.848 63.200 -0.070 0.000 0.962 427 S HN 0.377 nan 8.310 nan 0.000 0.433 428 I N 1.014 121.523 120.570 -0.103 0.000 2.163 428 I HA -0.146 4.025 4.170 0.001 0.000 0.243 428 I C 2.707 178.748 176.117 -0.126 0.000 1.085 428 I CA 1.196 62.428 61.300 -0.112 0.000 1.347 428 I CB -1.134 36.788 38.000 -0.130 0.000 1.044 428 I HN 0.474 nan 8.210 nan 0.000 0.408 429 G N 1.304 110.014 108.800 -0.150 0.000 2.476 429 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 429 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 429 G C 1.726 176.535 174.900 -0.150 0.000 1.164 429 G CA 0.773 45.766 45.100 -0.179 0.000 0.768 429 G HN 0.265 nan 8.290 nan 0.000 0.560 430 L N -0.195 120.957 121.223 -0.119 0.000 1.994 430 L HA -0.045 4.296 4.340 0.001 0.000 0.208 430 L C 2.816 179.649 176.870 -0.060 0.000 1.071 430 L CA 1.463 56.248 54.840 -0.091 0.000 0.745 430 L CB -0.273 41.739 42.059 -0.079 0.000 0.892 430 L HN 0.134 nan 8.230 nan 0.000 0.431 431 K N -1.185 119.182 120.400 -0.056 0.000 2.585 431 K HA -0.115 4.206 4.320 0.001 0.000 0.194 431 K C 1.883 178.458 176.600 -0.043 0.000 1.037 431 K CA 0.452 56.726 56.287 -0.022 0.000 0.964 431 K CB -0.169 32.314 32.500 -0.028 0.000 0.787 431 K HN 0.403 nan 8.250 nan 0.000 0.488 432 C N -0.167 119.091 119.300 -0.069 0.000 2.524 432 C HA 0.118 4.579 4.460 0.001 0.000 0.284 432 C C 2.096 177.130 174.990 0.073 0.000 1.346 432 C CA -0.021 58.954 59.018 -0.072 0.000 1.739 432 C CB -0.317 27.368 27.740 -0.091 0.000 2.119 432 C HN 0.438 nan 8.230 nan 0.000 0.501 433 L N 1.113 122.377 121.223 0.068 0.000 2.362 433 L HA -0.115 4.225 4.340 0.001 0.000 0.219 433 L C 2.431 179.469 176.870 0.280 0.000 1.134 433 L CA 1.041 56.014 54.840 0.222 0.000 0.807 433 L CB -0.641 41.514 42.059 0.159 0.000 0.927 433 L HN 0.398 nan 8.230 nan 0.000 0.447 434 E N 0.438 120.745 120.200 0.178 0.000 2.005 434 E HA -0.258 4.093 4.350 0.001 0.000 0.198 434 E C 2.093 178.865 176.600 0.286 0.000 1.010 434 E CA 1.913 58.423 56.400 0.182 0.000 0.825 434 E CB -0.060 29.768 29.700 0.214 0.000 0.769 434 E HN 0.415 nan 8.360 nan 0.000 0.456 435 H N 0.245 119.363 119.070 0.081 0.000 2.319 435 H HA -0.103 4.454 4.556 0.001 0.000 0.299 435 H C 2.111 177.601 175.328 0.270 0.000 1.092 435 H CA 1.530 57.608 56.048 0.049 0.000 1.302 435 H CB -0.600 29.272 29.762 0.185 0.000 1.373 435 H HN 0.153 nan 8.280 nan 0.000 0.497 436 L N -0.716 120.821 121.223 0.525 0.000 1.944 436 L HA -0.239 4.102 4.340 0.001 0.000 0.218 436 L C 2.240 179.351 176.870 0.401 0.000 1.075 436 L CA 1.676 56.805 54.840 0.481 0.000 0.767 436 L CB -0.788 41.503 42.059 0.387 0.000 0.890 436 L HN 0.190 nan 8.230 nan 0.000 0.434 437 F N -0.482 119.590 119.950 0.203 0.000 2.141 437 F HA -0.321 4.206 4.527 0.000 0.000 0.300 437 F C 2.398 178.264 175.800 0.111 0.000 1.079 437 F CA 1.896 59.980 58.000 0.139 0.000 1.264 437 F CB -0.870 38.195 39.000 0.108 0.000 1.011 437 F HN 0.004 nan 8.300 nan 0.000 0.487 438 F N -0.288 119.745 119.950 0.138 0.000 2.060 438 F HA -0.206 4.323 4.527 0.003 0.000 0.295 438 F C 2.146 177.902 175.800 -0.073 0.000 1.120 438 F CA 1.474 59.432 58.000 -0.070 0.000 1.205 438 F CB -0.850 37.966 39.000 -0.307 0.000 0.986 438 F HN -0.138 nan 8.300 nan 0.000 0.470 439 F N 1.112 121.254 119.950 0.321 0.000 2.250 439 F HA -0.132 4.395 4.527 0.000 0.000 0.301 439 F C 2.387 178.186 175.800 -0.001 0.000 1.077 439 F CA 1.563 59.658 58.000 0.159 0.000 1.348 439 F CB -0.998 38.132 39.000 0.217 0.000 1.040 439 F HN 0.005 nan 8.300 nan 0.000 0.509 440 K N 0.632 121.132 120.400 0.167 0.000 1.968 440 K HA -0.188 4.133 4.320 0.001 0.000 0.215 440 K C 2.176 178.762 176.600 -0.024 0.000 1.040 440 K CA 1.339 57.655 56.287 0.049 0.000 0.959 440 K CB -0.851 31.639 32.500 -0.017 0.000 0.740 440 K HN 0.130 nan 8.250 nan 0.000 0.443 441 L N 1.903 123.092 121.223 -0.056 0.000 2.034 441 L HA -0.243 4.097 4.340 0.001 0.000 0.217 441 L C 2.294 179.082 176.870 -0.136 0.000 1.077 441 L CA 1.634 56.424 54.840 -0.084 0.000 0.769 441 L CB -0.595 41.418 42.059 -0.077 0.000 0.890 441 L HN 0.431 nan 8.230 nan 0.000 0.435 442 I N -0.094 120.319 120.570 -0.262 0.000 2.399 442 I HA -0.239 3.932 4.170 0.001 0.000 0.254 442 I C 1.999 178.052 176.117 -0.107 0.000 1.146 442 I CA 1.658 62.795 61.300 -0.271 0.000 1.412 442 I CB -1.645 36.073 38.000 -0.469 0.000 1.076 442 I HN 0.665 nan 8.210 nan 0.000 0.432 443 G N 0.594 109.361 108.800 -0.055 0.000 2.176 443 G HA2 -0.248 3.713 3.960 0.001 0.000 0.253 443 G HA3 -0.248 3.713 3.960 0.001 0.000 0.253 443 G C 0.381 175.297 174.900 0.028 0.000 0.979 443 G CA 0.287 45.381 45.100 -0.010 0.000 0.641 443 G HN 0.452 nan 8.290 nan 0.000 0.530 444 D N 2.317 122.756 120.400 0.064 0.000 2.570 444 D HA 0.363 5.003 4.640 0.001 0.000 0.243 444 D C 1.313 177.678 176.300 0.109 0.000 1.171 444 D CA 2.047 56.136 54.000 0.149 0.000 0.879 444 D CB -0.143 40.888 40.800 0.384 0.000 1.143 444 D HN 1.575 nan 8.370 nan 0.000 0.511 445 T N 0.913 115.500 114.554 0.054 0.000 0.541 445 T HA -0.153 4.198 4.350 0.001 0.000 0.774 445 T C -2.746 171.960 174.700 0.010 0.000 0.992 445 T CA -0.850 61.256 62.100 0.011 0.000 4.077 445 T CB -1.059 67.785 68.868 -0.040 0.000 2.303 445 T HN 0.406 nan 8.240 nan 0.000 0.398 446 P HA 0.684 nan 4.420 nan 0.000 0.279 446 P C -0.660 176.640 177.300 0.000 0.000 1.239 446 P CA -0.574 62.527 63.100 0.002 0.000 0.789 446 P CB 0.604 32.304 31.700 0.001 0.000 0.933 447 I N 1.710 122.283 120.570 0.005 0.000 2.957 447 I HA 0.393 4.563 4.170 0.001 0.000 0.310 447 I C 0.447 176.567 176.117 0.007 0.000 1.063 447 I CA -0.516 60.786 61.300 0.003 0.000 1.033 447 I CB 1.393 39.394 38.000 0.003 0.000 1.230 447 I HN 0.209 nan 8.210 nan 0.000 0.447 448 D N 0.381 120.787 120.400 0.009 0.000 2.326 448 D HA 0.266 4.906 4.640 0.001 0.000 0.248 448 D C 0.900 177.217 176.300 0.028 0.000 1.001 448 D CA -0.062 53.956 54.000 0.030 0.000 0.961 448 D CB 1.695 42.532 40.800 0.060 0.000 1.183 448 D HN 0.734 nan 8.370 nan 0.000 0.502 449 T N -1.625 112.961 114.554 0.052 0.000 2.720 449 T HA -0.212 4.139 4.350 0.001 0.000 0.268 449 T C 1.936 176.681 174.700 0.076 0.000 1.037 449 T CA 0.934 63.063 62.100 0.048 0.000 1.144 449 T CB -0.617 68.281 68.868 0.049 0.000 0.864 449 T HN 0.459 nan 8.240 nan 0.000 0.444 450 F N 1.017 120.890 119.950 -0.129 0.000 2.102 450 F HA -0.043 4.484 4.527 0.000 0.000 0.298 450 F C 2.347 177.945 175.800 -0.336 0.000 1.105 450 F CA 0.359 58.184 58.000 -0.293 0.000 1.239 450 F CB -0.018 38.639 39.000 -0.572 0.000 0.991 450 F HN 0.063 nan 8.300 nan 0.000 0.474 451 L N 0.195 121.329 121.223 -0.149 0.000 1.989 451 L HA -0.311 4.030 4.340 0.001 0.000 0.211 451 L C 2.416 179.152 176.870 -0.222 0.000 1.071 451 L CA 1.722 56.383 54.840 -0.298 0.000 0.749 451 L CB -1.314 40.646 42.059 -0.165 0.000 0.890 451 L HN 0.254 nan 8.230 nan 0.000 0.431 452 M N -0.900 118.633 119.600 -0.112 0.000 2.144 452 M HA -0.251 4.230 4.480 0.001 0.000 0.260 452 M C 2.080 178.324 176.300 -0.093 0.000 1.067 452 M CA 1.405 56.648 55.300 -0.095 0.000 1.095 452 M CB -1.145 31.425 32.600 -0.049 0.000 1.365 452 M HN 0.353 nan 8.290 nan 0.000 0.406 453 E N 0.075 120.238 120.200 -0.061 0.000 2.077 453 E HA -0.186 4.165 4.350 0.001 0.000 0.193 453 E C 1.991 178.536 176.600 -0.092 0.000 0.989 453 E CA 1.108 57.490 56.400 -0.030 0.000 0.800 453 E CB 0.187 29.932 29.700 0.076 0.000 0.746 453 E HN 0.282 nan 8.360 nan 0.000 0.452 454 M N 0.610 120.061 119.600 -0.248 0.000 2.159 454 M HA -0.040 4.441 4.480 0.001 0.000 0.263 454 M C 1.353 177.622 176.300 -0.052 0.000 1.063 454 M CA 1.115 56.227 55.300 -0.313 0.000 1.110 454 M CB -0.933 31.106 32.600 -0.934 0.000 1.374 454 M HN 0.069 nan 8.290 nan 0.000 0.411 455 L N 0.000 121.156 121.223 -0.112 0.000 2.949 455 L HA 0.000 4.341 4.340 0.001 0.000 0.249 455 L CA 0.000 54.736 54.840 -0.174 0.000 0.813 455 L CB 0.000 41.785 42.059 -0.457 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502