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 1rg2_1_B DATA FIRST_RESID 159 DATA SEQUENCE DKGNPFQFYL TRVSGVKPKY NSGALHIKDI LSPLFGTLVS SAQFNYCFDV DATA SEQUENCE DWLVKQYPPE FRKKPILLVH GDKREAKAHL HAQAKPYENI SLCQAKLDIA DATA SEQUENCE FGTHHTKMML LLYEEGLRVV IHTSNLIHAD WHQKTQGIWL SPLYPRIADG DATA SEQUENCE THKSGESPTH FKANLISYLT AYNAPSLKEW IDVIHKHDLS ETNVYLIGST DATA SEQUENCE PGRFQGSQKD NWGHFRLKKL LKDHASSMPN AESWPVVGQF SSVGSLGADE DATA SEQUENCE SKWLCSEFKE SMLTLGXXXX XXXXXSVPLY LIYPSVENVR TSLEGYPAGG DATA SEQUENCE SLPYSIQTAE KQNWLHSYFH KWSAETSGRS NAMPHIKTYM RPSPDFSKIA DATA SEQUENCE WFLVTSANLS KAAWGALEKN GTQLMIRSYE LGVLFLPSAL GLDSFKVKQK DATA SEQUENCE FXXXXXXXMA TFPVPYDLPP ELYGSKDRPW IWNIPYVKAP DTHGNMWVPS 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 159 D HA 0.000 nan 4.640 nan 0.000 0.175 159 D C 0.000 176.287 176.300 -0.022 0.000 2.045 159 D CA 0.000 54.019 54.000 0.031 0.000 0.868 159 D CB 0.000 40.804 40.800 0.006 0.000 0.688 160 K N 1.336 121.710 120.400 -0.043 0.000 2.385 160 K HA 0.562 4.881 4.320 -0.001 0.000 0.229 160 K C 0.374 176.938 176.600 -0.060 0.000 1.089 160 K CA 0.290 56.543 56.287 -0.057 0.000 1.060 160 K CB -0.113 32.354 32.500 -0.055 0.000 1.698 160 K HN 0.566 nan 8.250 nan 0.000 0.469 161 G N 2.294 111.055 108.800 -0.066 0.000 2.151 161 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.156 161 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.156 161 G C -0.811 174.025 174.900 -0.106 0.000 1.017 161 G CA -0.198 44.856 45.100 -0.076 0.000 0.686 161 G HN 0.681 nan 8.290 nan 0.000 0.503 162 N N 0.651 119.281 118.700 -0.117 0.000 2.434 162 N HA 0.591 5.330 4.740 -0.001 0.000 0.272 162 N C -0.407 174.970 175.510 -0.221 0.000 1.040 162 N CA -1.674 51.268 53.050 -0.181 0.000 0.956 162 N CB 1.743 40.128 38.487 -0.170 0.000 1.108 162 N HN 0.041 nan 8.380 nan 0.000 0.481 163 P HA -0.005 nan 4.420 nan 0.000 0.225 163 P C 0.523 177.649 177.300 -0.290 0.000 1.156 163 P CA 0.882 63.736 63.100 -0.410 0.000 0.787 163 P CB 0.060 31.362 31.700 -0.664 0.000 0.802 164 F N -0.180 119.747 119.950 -0.038 0.000 2.262 164 F HA 0.118 4.644 4.527 -0.001 0.000 0.292 164 F C 1.317 177.284 175.800 0.277 0.000 1.081 164 F CA 0.423 58.439 58.000 0.028 0.000 1.355 164 F CB -1.144 37.574 39.000 -0.470 0.000 1.069 164 F HN -0.177 nan 8.300 nan 0.000 0.506 165 Q N -0.589 119.318 119.800 0.180 0.000 2.475 165 Q HA -0.254 4.086 4.340 -0.001 0.000 0.280 165 Q C -0.572 175.586 176.000 0.264 0.000 1.234 165 Q CA 0.614 56.501 55.803 0.139 0.000 0.873 165 Q CB -2.425 26.407 28.738 0.155 0.000 1.256 165 Q HN 0.506 nan 8.270 nan 0.000 0.475 166 F N 0.609 120.490 119.950 -0.114 0.000 2.404 166 F HA 0.543 5.069 4.527 -0.001 0.000 0.354 166 F C -0.420 175.252 175.800 -0.212 0.000 1.122 166 F CA -0.669 57.357 58.000 0.045 0.000 1.080 166 F CB 0.705 39.612 39.000 -0.156 0.000 1.131 166 F HN -0.030 nan 8.300 nan 0.000 0.471 167 Y N 5.040 125.099 120.300 -0.400 0.000 2.605 167 Y HA 0.615 5.164 4.550 -0.001 0.000 0.343 167 Y C -0.742 174.913 175.900 -0.409 0.000 1.036 167 Y CA -1.113 56.823 58.100 -0.272 0.000 1.065 167 Y CB 1.657 40.090 38.460 -0.045 0.000 1.288 167 Y HN 0.392 nan 8.280 nan 0.000 0.481 168 L N 1.037 122.259 121.223 -0.002 0.000 2.334 168 L HA 0.604 4.943 4.340 -0.001 0.000 0.270 168 L C 0.125 177.021 176.870 0.044 0.000 1.018 168 L CA -1.036 53.763 54.840 -0.070 0.000 0.811 168 L CB 1.890 43.854 42.059 -0.158 0.000 1.271 168 L HN 0.756 nan 8.230 nan 0.000 0.443 169 T N -1.379 113.181 114.554 0.011 0.000 2.882 169 T HA 0.269 4.619 4.350 -0.001 0.000 0.287 169 T C 0.085 174.850 174.700 0.109 0.000 1.014 169 T CA -0.801 61.347 62.100 0.080 0.000 1.049 169 T CB 1.184 70.043 68.868 -0.015 0.000 1.001 169 T HN 0.586 nan 8.240 nan 0.000 0.525 170 R N 0.729 121.344 120.500 0.192 0.000 2.623 170 R HA 0.361 4.700 4.340 -0.001 0.000 0.271 170 R C -1.230 175.139 176.300 0.114 0.000 1.043 170 R CA -0.344 55.852 56.100 0.160 0.000 1.083 170 R CB 0.126 30.543 30.300 0.195 0.000 0.974 170 R HN 0.548 nan 8.270 nan 0.000 0.436 171 V N 3.746 123.690 119.914 0.050 0.000 2.409 171 V HA 0.131 4.250 4.120 -0.001 0.000 0.291 171 V C -0.034 176.029 176.094 -0.051 0.000 1.020 171 V CA -0.594 61.693 62.300 -0.021 0.000 0.848 171 V CB 1.579 33.380 31.823 -0.037 0.000 0.990 171 V HN 0.881 nan 8.190 nan 0.000 0.430 172 S N 3.911 119.518 115.700 -0.155 0.000 2.488 172 S HA 0.499 4.969 4.470 -0.001 0.000 0.278 172 S C 1.162 175.692 174.600 -0.117 0.000 1.259 172 S CA 0.921 59.033 58.200 -0.147 0.000 1.061 172 S CB 0.048 63.088 63.200 -0.267 0.000 0.910 172 S HN 1.590 nan 8.310 nan 0.000 0.491 173 G N 3.008 111.786 108.800 -0.036 0.000 2.352 173 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.204 173 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.204 173 G C 0.240 175.146 174.900 0.010 0.000 1.004 173 G CA -0.162 44.928 45.100 -0.016 0.000 0.648 173 G HN 1.751 nan 8.290 nan 0.000 0.491 174 V N -0.136 119.791 119.914 0.023 0.000 3.096 174 V HA 0.594 4.713 4.120 -0.001 0.000 0.306 174 V C 0.813 176.976 176.094 0.116 0.000 1.088 174 V CA -0.429 61.921 62.300 0.083 0.000 1.129 174 V CB 0.659 32.547 31.823 0.108 0.000 1.014 174 V HN 0.388 nan 8.190 nan 0.000 0.486 175 K N 4.033 124.538 120.400 0.175 0.000 2.485 175 K HA 0.164 4.484 4.320 -0.001 0.000 0.277 175 K C -1.426 175.207 176.600 0.055 0.000 0.990 175 K CA -0.536 55.806 56.287 0.091 0.000 0.994 175 K CB 0.360 32.892 32.500 0.053 0.000 0.906 175 K HN 0.610 nan 8.250 nan 0.000 0.488 176 P HA -0.294 nan 4.420 nan 0.000 0.217 176 P C 0.618 177.897 177.300 -0.035 0.000 1.148 176 P CA 1.650 64.749 63.100 -0.001 0.000 0.834 176 P CB 0.057 31.749 31.700 -0.013 0.000 0.783 177 K N -1.282 119.036 120.400 -0.138 0.000 2.280 177 K HA -0.147 4.173 4.320 -0.001 0.000 0.202 177 K C 1.362 177.834 176.600 -0.213 0.000 1.047 177 K CA 1.258 57.412 56.287 -0.221 0.000 0.942 177 K CB -0.844 31.445 32.500 -0.351 0.000 0.739 177 K HN 0.124 nan 8.250 nan 0.000 0.457 178 Y N 0.964 121.283 120.300 0.031 0.000 2.490 178 Y HA 0.139 4.688 4.550 -0.001 0.000 0.281 178 Y C 1.161 177.091 175.900 0.051 0.000 1.174 178 Y CA 0.056 58.181 58.100 0.041 0.000 1.295 178 Y CB 0.150 38.621 38.460 0.019 0.000 1.062 178 Y HN 0.188 nan 8.280 nan 0.000 0.522 179 N N -1.482 117.309 118.700 0.153 0.000 2.197 179 N HA -0.026 4.713 4.740 -0.001 0.000 0.201 179 N C 1.775 177.346 175.510 0.102 0.000 1.148 179 N CA 0.800 53.923 53.050 0.122 0.000 0.883 179 N CB 0.107 38.649 38.487 0.092 0.000 1.012 179 N HN 0.247 nan 8.380 nan 0.000 0.507 180 S N -0.396 115.351 115.700 0.078 0.000 2.359 180 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 180 S C 1.763 176.418 174.600 0.091 0.000 1.035 180 S CA 1.382 59.618 58.200 0.060 0.000 1.018 180 S CB -0.761 62.454 63.200 0.025 0.000 0.876 180 S HN 0.237 nan 8.310 nan 0.000 0.448 181 G N 0.745 109.621 108.800 0.127 0.000 3.371 181 G HA2 0.616 4.575 3.960 -0.001 0.000 0.248 181 G HA3 0.616 4.575 3.960 -0.001 0.000 0.248 181 G C 0.106 175.167 174.900 0.268 0.000 1.161 181 G CA 0.120 45.328 45.100 0.180 0.000 0.796 181 G HN 0.800 nan 8.290 nan 0.000 0.539 182 A N 0.020 122.963 122.820 0.205 0.000 2.281 182 A HA 0.877 5.196 4.320 -0.001 0.000 0.329 182 A C -0.746 176.921 177.584 0.138 0.000 1.122 182 A CA -0.524 51.633 52.037 0.201 0.000 0.850 182 A CB 1.097 20.194 19.000 0.162 0.000 1.207 182 A HN 0.239 nan 8.150 nan 0.000 0.495 183 L N 0.911 122.208 121.223 0.123 0.000 2.385 183 L HA 0.396 4.735 4.340 -0.001 0.000 0.273 183 L C -0.368 176.615 176.870 0.188 0.000 0.990 183 L CA -0.636 54.248 54.840 0.075 0.000 0.821 183 L CB 1.954 43.975 42.059 -0.064 0.000 1.279 183 L HN 0.949 nan 8.230 nan 0.000 0.412 184 H N 1.565 120.672 119.070 0.060 0.000 2.488 184 H HA 0.264 4.819 4.556 -0.001 0.000 0.347 184 H C 0.849 176.091 175.328 -0.143 0.000 1.174 184 H CA -0.076 56.030 56.048 0.097 0.000 1.307 184 H CB 1.581 31.365 29.762 0.037 0.000 1.517 184 H HN 0.642 nan 8.280 nan 0.000 0.554 185 I N 2.159 122.109 120.570 -1.033 0.000 2.335 185 I HA -0.267 3.902 4.170 -0.001 0.000 0.251 185 I C 1.658 177.367 176.117 -0.679 0.000 1.129 185 I CA 1.458 62.067 61.300 -1.153 0.000 1.402 185 I CB -0.114 36.763 38.000 -1.872 0.000 1.069 185 I HN 0.651 nan 8.210 nan 0.000 0.424 186 K N 0.495 120.690 120.400 -0.343 0.000 2.097 186 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 186 K C 1.656 178.102 176.600 -0.257 0.000 1.049 186 K CA 1.767 57.925 56.287 -0.215 0.000 0.933 186 K CB -0.187 32.301 32.500 -0.020 0.000 0.717 186 K HN 0.479 nan 8.250 nan 0.000 0.442 187 D N 0.875 121.132 120.400 -0.239 0.000 2.117 187 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 187 D C 1.919 177.743 176.300 -0.793 0.000 0.982 187 D CA 1.042 54.844 54.000 -0.330 0.000 0.828 187 D CB -0.131 40.549 40.800 -0.200 0.000 0.967 187 D HN 0.216 nan 8.370 nan 0.000 0.464 188 I N 0.654 120.738 120.570 -0.811 0.000 2.361 188 I HA -0.191 3.978 4.170 -0.001 0.000 0.251 188 I C 2.043 177.665 176.117 -0.825 0.000 1.133 188 I CA 0.771 61.422 61.300 -1.081 0.000 1.413 188 I CB 0.000 37.649 38.000 -0.586 0.000 1.073 188 I HN -0.059 nan 8.210 nan 0.000 0.424 189 L N 0.052 120.950 121.223 -0.542 0.000 2.607 189 L HA 0.112 4.452 4.340 -0.001 0.000 0.228 189 L C 1.299 178.131 176.870 -0.063 0.000 1.123 189 L CA -0.275 54.386 54.840 -0.299 0.000 0.890 189 L CB -0.098 41.662 42.059 -0.498 0.000 1.103 189 L HN 0.206 nan 8.230 nan 0.000 0.468 190 S N 0.172 115.783 115.700 -0.148 0.000 2.572 190 S HA 0.119 4.589 4.470 -0.001 0.000 0.279 190 S C -1.448 173.266 174.600 0.191 0.000 1.341 190 S CA -0.964 57.239 58.200 0.005 0.000 1.043 190 S CB 0.934 64.114 63.200 -0.034 0.000 0.887 190 S HN -0.083 nan 8.310 nan 0.000 0.516 191 P HA -0.105 nan 4.420 nan 0.000 0.218 191 P C 1.270 178.655 177.300 0.142 0.000 1.146 191 P CA 1.133 64.388 63.100 0.259 0.000 0.813 191 P CB -0.134 31.606 31.700 0.067 0.000 0.778 192 L N -3.293 118.005 121.223 0.126 0.000 2.265 192 L HA -0.125 4.214 4.340 -0.001 0.000 0.215 192 L C 1.990 178.895 176.870 0.057 0.000 1.117 192 L CA 1.125 56.016 54.840 0.085 0.000 0.782 192 L CB -0.758 41.364 42.059 0.106 0.000 0.914 192 L HN -0.063 nan 8.230 nan 0.000 0.441 193 F N -0.148 119.721 119.950 -0.134 0.000 2.664 193 F HA 0.281 4.807 4.527 -0.001 0.000 0.296 193 F C 1.327 176.788 175.800 -0.565 0.000 1.125 193 F CA 0.339 58.208 58.000 -0.218 0.000 1.444 193 F CB 0.216 39.152 39.000 -0.106 0.000 1.114 193 F HN 0.040 nan 8.300 nan 0.000 0.576 194 G N -1.067 107.457 108.800 -0.460 0.000 2.350 194 G HA2 0.175 4.134 3.960 -0.001 0.000 0.305 194 G HA3 0.175 4.134 3.960 -0.001 0.000 0.305 194 G C -1.129 173.511 174.900 -0.433 0.000 1.479 194 G CA -1.124 43.399 45.100 -0.962 0.000 0.949 194 G HN -0.227 nan 8.290 nan 0.000 0.651 195 T N 1.781 116.218 114.554 -0.195 0.000 2.782 195 T HA 0.398 4.747 4.350 -0.001 0.000 0.298 195 T C 0.524 175.158 174.700 -0.111 0.000 0.944 195 T CA -0.180 61.896 62.100 -0.041 0.000 1.001 195 T CB 0.824 69.731 68.868 0.066 0.000 0.932 195 T HN 0.553 nan 8.240 nan 0.000 0.524 196 L N 4.920 125.749 121.223 -0.656 0.000 2.499 196 L HA 0.132 4.472 4.340 -0.001 0.000 0.273 196 L C 0.993 177.694 176.870 -0.282 0.000 1.195 196 L CA 0.665 55.257 54.840 -0.414 0.000 0.882 196 L CB 0.686 42.324 42.059 -0.702 0.000 1.133 196 L HN 0.475 nan 8.230 nan 0.000 0.483 197 V N 2.101 121.968 119.914 -0.078 0.000 3.013 197 V HA 0.313 4.432 4.120 -0.001 0.000 0.238 197 V C 0.392 176.483 176.094 -0.005 0.000 1.161 197 V CA 1.033 63.314 62.300 -0.030 0.000 1.170 197 V CB 0.620 32.445 31.823 0.003 0.000 0.917 197 V HN 0.942 nan 8.190 nan 0.000 0.478 198 S N -0.602 115.126 115.700 0.046 0.000 2.615 198 S HA 0.677 5.146 4.470 -0.001 0.000 0.268 198 S C -0.830 173.963 174.600 0.321 0.000 1.146 198 S CA -0.019 58.266 58.200 0.141 0.000 0.818 198 S CB 2.081 65.360 63.200 0.132 0.000 1.111 198 S HN 0.657 nan 8.310 nan 0.000 0.465 199 S N -0.179 115.734 115.700 0.355 0.000 2.579 199 S HA 0.898 5.367 4.470 -0.001 0.000 0.272 199 S C -0.880 173.767 174.600 0.078 0.000 1.141 199 S CA -0.569 57.763 58.200 0.220 0.000 0.843 199 S CB 1.335 64.652 63.200 0.195 0.000 1.122 199 S HN 2.062 nan 8.310 nan 0.000 0.468 200 A N 1.708 124.329 122.820 -0.331 0.000 2.330 200 A HA 0.756 5.076 4.320 -0.001 0.000 0.313 200 A C -0.788 176.764 177.584 -0.053 0.000 1.124 200 A CA -0.682 51.141 52.037 -0.355 0.000 0.774 200 A CB 1.210 19.669 19.000 -0.901 0.000 1.198 200 A HN 0.662 nan 8.150 nan 0.000 0.465 201 Q N 2.186 122.012 119.800 0.044 0.000 2.394 201 Q HA 0.363 4.703 4.340 -0.001 0.000 0.259 201 Q C -1.569 174.617 176.000 0.310 0.000 1.021 201 Q CA 0.013 55.978 55.803 0.270 0.000 0.805 201 Q CB 1.214 30.162 28.738 0.350 0.000 1.226 201 Q HN 0.615 nan 8.270 nan 0.000 0.476 202 F N 2.164 122.255 119.950 0.236 0.000 2.420 202 F HA 0.411 4.937 4.527 -0.001 0.000 0.352 202 F C 0.963 176.958 175.800 0.325 0.000 1.108 202 F CA -0.136 58.075 58.000 0.351 0.000 1.162 202 F CB 0.755 39.946 39.000 0.318 0.000 1.118 202 F HN 0.382 nan 8.300 nan 0.000 0.510 203 N N 1.201 120.239 118.700 0.564 0.000 3.308 203 N HA 0.079 4.818 4.740 -0.001 0.000 0.276 203 N C -0.578 175.151 175.510 0.365 0.000 1.533 203 N CA -0.369 52.783 53.050 0.170 0.000 0.878 203 N CB 0.920 39.182 38.487 -0.376 0.000 1.566 203 N HN 0.431 nan 8.380 nan 0.000 0.546 204 Y N 0.503 120.799 120.300 -0.006 0.000 2.447 204 Y HA 0.481 5.030 4.550 -0.001 0.000 0.286 204 Y C 0.284 176.288 175.900 0.173 0.000 1.153 204 Y CA 0.545 58.758 58.100 0.188 0.000 1.241 204 Y CB -0.067 38.484 38.460 0.151 0.000 1.284 204 Y HN 0.467 nan 8.280 nan 0.000 0.520 205 C N 1.864 121.027 119.300 -0.229 0.000 2.411 205 C HA 0.613 5.072 4.460 -0.001 0.000 0.330 205 C C -1.176 173.659 174.990 -0.258 0.000 1.224 205 C CA -0.714 58.180 59.018 -0.207 0.000 1.770 205 C CB -0.144 27.477 27.740 -0.199 0.000 2.297 205 C HN 0.271 nan 8.230 nan 0.000 0.507 206 F N 1.435 121.415 119.950 0.048 0.000 2.556 206 F HA 0.411 4.938 4.527 -0.001 0.000 0.314 206 F C -0.140 175.726 175.800 0.110 0.000 1.106 206 F CA -0.610 57.455 58.000 0.109 0.000 0.911 206 F CB 1.243 40.293 39.000 0.083 0.000 1.190 206 F HN 0.439 nan 8.300 nan 0.000 0.448 207 D N 2.519 123.120 120.400 0.336 0.000 2.461 207 D HA 0.315 4.955 4.640 -0.001 0.000 0.240 207 D C 0.553 177.060 176.300 0.344 0.000 1.094 207 D CA -0.213 53.962 54.000 0.292 0.000 0.868 207 D CB 1.699 42.631 40.800 0.219 0.000 1.062 207 D HN 0.279 nan 8.370 nan 0.000 0.530 208 V N 3.457 123.509 119.914 0.231 0.000 2.358 208 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 208 V C 1.685 177.805 176.094 0.043 0.000 1.047 208 V CA 1.485 63.855 62.300 0.118 0.000 1.035 208 V CB -0.272 31.570 31.823 0.032 0.000 0.658 208 V HN 0.514 nan 8.190 nan 0.000 0.452 209 D N -1.033 119.458 120.400 0.153 0.000 2.123 209 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 209 D C 1.713 178.108 176.300 0.157 0.000 0.992 209 D CA 1.574 55.681 54.000 0.177 0.000 0.833 209 D CB -0.316 40.620 40.800 0.226 0.000 0.954 209 D HN 0.681 nan 8.370 nan 0.000 0.455 210 W N 1.282 122.614 121.300 0.052 0.000 2.381 210 W HA -0.138 4.522 4.660 -0.001 0.000 0.301 210 W C 2.071 178.607 176.519 0.028 0.000 1.205 210 W CA 0.830 58.208 57.345 0.054 0.000 1.285 210 W CB -0.444 29.068 29.460 0.087 0.000 1.133 210 W HN -0.013 nan 8.180 nan 0.000 0.521 211 L N 0.657 121.941 121.223 0.103 0.000 2.017 211 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 211 L C 2.256 179.033 176.870 -0.155 0.000 1.073 211 L CA 2.297 57.063 54.840 -0.122 0.000 0.745 211 L CB -1.366 40.816 42.059 0.205 0.000 0.894 211 L HN -0.027 nan 8.230 nan 0.000 0.432 212 V N -0.188 119.639 119.914 -0.144 0.000 2.392 212 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 212 V C 2.537 178.582 176.094 -0.082 0.000 1.059 212 V CA 2.151 64.359 62.300 -0.153 0.000 1.051 212 V CB -0.830 30.733 31.823 -0.433 0.000 0.658 212 V HN 0.476 nan 8.190 nan 0.000 0.455 213 K N -0.392 119.905 120.400 -0.170 0.000 2.442 213 K HA -0.123 4.196 4.320 -0.001 0.000 0.198 213 K C 2.127 178.566 176.600 -0.270 0.000 1.042 213 K CA 0.652 56.835 56.287 -0.173 0.000 0.958 213 K CB -0.070 32.339 32.500 -0.151 0.000 0.766 213 K HN 0.429 nan 8.250 nan 0.000 0.474 214 Q N -0.504 119.036 119.800 -0.434 0.000 2.331 214 Q HA -0.011 4.328 4.340 -0.001 0.000 0.203 214 Q C 0.007 175.788 176.000 -0.366 0.000 0.944 214 Q CA 0.854 56.339 55.803 -0.530 0.000 0.892 214 Q CB -0.053 28.135 28.738 -0.916 0.000 0.983 214 Q HN 0.305 nan 8.270 nan 0.000 0.482 215 Y N 1.798 121.955 120.300 -0.239 0.000 2.346 215 Y HA 0.150 4.699 4.550 -0.001 0.000 0.330 215 Y C -1.710 174.130 175.900 -0.099 0.000 1.178 215 Y CA -2.420 55.617 58.100 -0.105 0.000 1.331 215 Y CB 0.072 38.511 38.460 -0.035 0.000 1.253 215 Y HN -0.003 nan 8.280 nan 0.000 0.529 216 P HA 0.024 nan 4.420 nan 0.000 0.269 216 P C -2.130 175.108 177.300 -0.104 0.000 1.209 216 P CA -1.299 61.733 63.100 -0.112 0.000 0.776 216 P CB 0.469 31.999 31.700 -0.283 0.000 0.876 217 P HA -0.240 nan 4.420 nan 0.000 0.216 217 P C 1.342 178.593 177.300 -0.081 0.000 1.154 217 P CA 1.734 64.791 63.100 -0.072 0.000 0.865 217 P CB -0.262 31.392 31.700 -0.076 0.000 0.789 218 E N -1.380 118.701 120.200 -0.199 0.000 2.418 218 E HA -0.109 4.241 4.350 -0.001 0.000 0.197 218 E C 0.873 177.476 176.600 0.005 0.000 1.026 218 E CA 1.016 57.312 56.400 -0.174 0.000 0.862 218 E CB -0.711 28.818 29.700 -0.285 0.000 0.799 218 E HN 0.251 nan 8.360 nan 0.000 0.518 219 F N 0.873 120.854 119.950 0.051 0.000 2.678 219 F HA 0.376 4.903 4.527 -0.001 0.000 0.305 219 F C 1.982 177.781 175.800 -0.001 0.000 1.090 219 F CA -0.762 57.276 58.000 0.064 0.000 1.272 219 F CB -0.076 39.014 39.000 0.149 0.000 1.060 219 F HN -0.100 nan 8.300 nan 0.000 0.576 220 R N 0.449 121.032 120.500 0.137 0.000 2.285 220 R HA -0.066 4.274 4.340 -0.001 0.000 0.213 220 R C 1.292 177.576 176.300 -0.027 0.000 1.068 220 R CA 0.893 57.001 56.100 0.013 0.000 1.004 220 R CB -0.045 30.268 30.300 0.023 0.000 0.873 220 R HN 0.208 nan 8.270 nan 0.000 0.467 221 K N -0.143 120.271 120.400 0.023 0.000 2.358 221 K HA 0.093 4.413 4.320 -0.001 0.000 0.200 221 K C -0.178 176.424 176.600 0.003 0.000 1.030 221 K CA -0.138 56.158 56.287 0.014 0.000 1.097 221 K CB 0.641 33.163 32.500 0.035 0.000 0.862 221 K HN -0.123 nan 8.250 nan 0.000 0.534 222 K N 1.731 122.132 120.400 0.001 0.000 2.319 222 K HA 0.123 4.442 4.320 -0.001 0.000 0.265 222 K C -2.595 173.976 176.600 -0.049 0.000 1.000 222 K CA -2.148 54.133 56.287 -0.010 0.000 0.943 222 K CB -0.302 32.196 32.500 -0.003 0.000 0.950 222 K HN -0.131 nan 8.250 nan 0.000 0.485 223 P HA 0.109 nan 4.420 nan 0.000 0.265 223 P C -0.398 176.899 177.300 -0.005 0.000 1.193 223 P CA 0.386 63.483 63.100 -0.004 0.000 0.765 223 P CB 0.319 32.034 31.700 0.025 0.000 0.823 224 I N 3.352 123.898 120.570 -0.039 0.000 2.465 224 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 224 I C -0.344 175.773 176.117 -0.000 0.000 1.014 224 I CA -1.011 60.267 61.300 -0.037 0.000 1.093 224 I CB 1.784 39.692 38.000 -0.153 0.000 1.267 224 I HN 0.141 nan 8.210 nan 0.000 0.431 225 L N 7.756 128.998 121.223 0.033 0.000 2.287 225 L HA 0.531 4.871 4.340 -0.001 0.000 0.287 225 L C -1.018 175.787 176.870 -0.108 0.000 1.022 225 L CA -0.124 54.700 54.840 -0.026 0.000 0.814 225 L CB 0.986 43.066 42.059 0.034 0.000 1.217 225 L HN 0.429 nan 8.230 nan 0.000 0.420 226 L N 6.325 127.456 121.223 -0.152 0.000 2.257 226 L HA 0.484 4.823 4.340 -0.001 0.000 0.290 226 L C -0.623 176.102 176.870 -0.242 0.000 1.044 226 L CA -0.835 53.885 54.840 -0.200 0.000 0.810 226 L CB 1.418 43.201 42.059 -0.460 0.000 1.193 226 L HN 0.312 nan 8.230 nan 0.000 0.425 227 V N 3.892 123.652 119.914 -0.257 0.000 2.333 227 V HA 0.374 4.494 4.120 -0.001 0.000 0.274 227 V C 0.064 176.033 176.094 -0.208 0.000 1.028 227 V CA -0.487 61.545 62.300 -0.448 0.000 0.851 227 V CB 0.580 31.786 31.823 -1.029 0.000 1.000 227 V HN 0.784 nan 8.190 nan 0.000 0.456 228 H N 2.590 121.472 119.070 -0.313 0.000 2.931 228 H HA 0.660 5.215 4.556 -0.001 0.000 0.331 228 H C 0.241 175.483 175.328 -0.144 0.000 1.273 228 H CA -0.526 55.493 56.048 -0.049 0.000 1.171 228 H CB 2.509 32.255 29.762 -0.025 0.000 1.898 228 H HN 0.481 nan 8.280 nan 0.000 0.562 229 G N 0.135 109.077 108.800 0.237 0.000 3.695 229 G HA2 0.077 4.036 3.960 -0.001 0.000 0.277 229 G HA3 0.077 4.036 3.960 -0.001 0.000 0.277 229 G C -0.626 174.477 174.900 0.339 0.000 1.001 229 G CA -0.247 44.964 45.100 0.185 0.000 0.837 229 G HN 0.500 nan 8.290 nan 0.000 0.492 230 D N 1.507 122.274 120.400 0.613 0.000 2.414 230 D HA 0.298 4.938 4.640 -0.001 0.000 0.242 230 D C 0.443 176.914 176.300 0.286 0.000 1.129 230 D CA 0.740 54.966 54.000 0.376 0.000 0.885 230 D CB 1.303 42.230 40.800 0.211 0.000 1.198 230 D HN 0.209 nan 8.370 nan 0.000 0.437 231 K N 1.724 122.238 120.400 0.189 0.000 2.352 231 K HA 0.559 4.878 4.320 -0.001 0.000 0.240 231 K C 0.684 177.347 176.600 0.106 0.000 1.017 231 K CA -0.858 55.512 56.287 0.137 0.000 0.851 231 K CB 2.467 35.027 32.500 0.099 0.000 1.261 231 K HN 0.325 nan 8.250 nan 0.000 0.451 232 R N 0.713 121.261 120.500 0.079 0.000 3.869 232 R HA -0.330 4.009 4.340 -0.001 0.000 0.424 232 R C 1.348 177.687 176.300 0.064 0.000 0.241 232 R CA 2.067 58.201 56.100 0.057 0.000 1.351 232 R CB -1.241 29.086 30.300 0.046 0.000 0.979 232 R HN 0.831 nan 8.270 nan 0.000 0.572 233 E N 0.899 121.135 120.200 0.060 0.000 2.150 233 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 233 E C 2.049 178.703 176.600 0.090 0.000 0.985 233 E CA 1.028 57.466 56.400 0.064 0.000 0.814 233 E CB -0.114 29.615 29.700 0.049 0.000 0.752 233 E HN 0.560 nan 8.360 nan 0.000 0.466 234 A N 2.289 125.163 122.820 0.089 0.000 1.902 234 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 234 A C 2.140 179.795 177.584 0.119 0.000 1.181 234 A CA 1.708 53.807 52.037 0.102 0.000 0.623 234 A CB -0.424 18.636 19.000 0.100 0.000 0.818 234 A HN 0.116 nan 8.150 nan 0.000 0.443 235 K N -0.167 120.305 120.400 0.119 0.000 2.032 235 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 235 K C 2.132 178.836 176.600 0.174 0.000 1.048 235 K CA 1.421 57.790 56.287 0.136 0.000 0.927 235 K CB -0.395 32.217 32.500 0.188 0.000 0.712 235 K HN 0.332 nan 8.250 nan 0.000 0.441 236 A N 0.477 123.373 122.820 0.126 0.000 1.908 236 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 236 A C 1.980 179.636 177.584 0.120 0.000 1.181 236 A CA 2.057 54.152 52.037 0.098 0.000 0.627 236 A CB -0.973 18.063 19.000 0.059 0.000 0.818 236 A HN 0.676 nan 8.150 nan 0.000 0.445 237 H N -1.031 118.064 119.070 0.041 0.000 2.389 237 H HA -0.052 4.504 4.556 -0.001 0.000 0.299 237 H C 1.759 177.093 175.328 0.009 0.000 1.081 237 H CA 1.640 57.706 56.048 0.029 0.000 1.345 237 H CB -0.134 29.644 29.762 0.026 0.000 1.393 237 H HN 0.327 nan 8.280 nan 0.000 0.520 238 L N -0.036 121.183 121.223 -0.007 0.000 2.027 238 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 238 L C 2.123 178.863 176.870 -0.216 0.000 1.074 238 L CA 1.835 56.569 54.840 -0.176 0.000 0.745 238 L CB -0.923 40.921 42.059 -0.360 0.000 0.898 238 L HN 0.439 nan 8.230 nan 0.000 0.433 239 H N -0.554 118.425 119.070 -0.152 0.000 2.319 239 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 239 H C 2.078 177.350 175.328 -0.092 0.000 1.092 239 H CA 1.533 57.519 56.048 -0.103 0.000 1.302 239 H CB -0.163 29.563 29.762 -0.061 0.000 1.373 239 H HN 0.513 nan 8.280 nan 0.000 0.497 240 A N 1.175 124.002 122.820 0.012 0.000 1.940 240 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 240 A C 2.376 179.907 177.584 -0.087 0.000 1.176 240 A CA 1.548 53.556 52.037 -0.048 0.000 0.631 240 A CB -0.514 18.439 19.000 -0.078 0.000 0.814 240 A HN 0.469 nan 8.150 nan 0.000 0.446 241 Q N -0.997 118.709 119.800 -0.157 0.000 2.084 241 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 241 Q C 2.399 178.429 176.000 0.050 0.000 0.978 241 Q CA 1.458 57.209 55.803 -0.086 0.000 0.844 241 Q CB -0.314 28.349 28.738 -0.125 0.000 0.898 241 Q HN 0.698 nan 8.270 nan 0.000 0.426 242 A N 0.908 123.728 122.820 -0.000 0.000 2.016 242 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 242 A C 1.960 179.617 177.584 0.121 0.000 1.162 242 A CA 0.693 52.773 52.037 0.072 0.000 0.662 242 A CB -0.213 18.737 19.000 -0.083 0.000 0.812 242 A HN 0.074 nan 8.150 nan 0.000 0.450 243 K N 0.043 120.466 120.400 0.038 0.000 2.113 243 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 243 K C -0.841 175.729 176.600 -0.051 0.000 1.047 243 K CA 1.850 58.142 56.287 0.007 0.000 0.928 243 K CB -1.121 31.378 32.500 -0.002 0.000 0.716 243 K HN 0.353 nan 8.250 nan 0.000 0.446 244 P HA -0.102 nan 4.420 nan 0.000 0.222 244 P C -0.422 176.619 177.300 -0.433 0.000 1.147 244 P CA 1.051 63.939 63.100 -0.352 0.000 0.790 244 P CB -0.000 31.356 31.700 -0.573 0.000 0.780 245 Y N -0.221 120.060 120.300 -0.032 0.000 2.504 245 Y HA 0.220 4.769 4.550 -0.001 0.000 0.339 245 Y C 1.566 177.444 175.900 -0.038 0.000 0.974 245 Y CA -0.432 57.645 58.100 -0.037 0.000 1.232 245 Y CB 0.168 38.599 38.460 -0.048 0.000 1.108 245 Y HN -0.096 nan 8.280 nan 0.000 0.509 246 E N 1.909 122.149 120.200 0.067 0.000 2.265 246 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 246 E C 1.303 177.925 176.600 0.038 0.000 0.996 246 E CA 0.923 57.345 56.400 0.036 0.000 0.832 246 E CB 0.170 29.878 29.700 0.012 0.000 0.756 246 E HN 0.737 nan 8.360 nan 0.000 0.491 247 N N 0.608 119.336 118.700 0.047 0.000 2.449 247 N HA -0.046 4.693 4.740 -0.001 0.000 0.191 247 N C 0.242 175.749 175.510 -0.005 0.000 1.161 247 N CA 0.303 53.362 53.050 0.015 0.000 0.863 247 N CB 0.145 38.631 38.487 -0.001 0.000 0.980 247 N HN 0.109 nan 8.380 nan 0.000 0.458 248 I N 0.930 121.506 120.570 0.010 0.000 2.354 248 I HA 0.189 4.358 4.170 -0.001 0.000 0.292 248 I C -0.098 176.002 176.117 -0.028 0.000 0.989 248 I CA -0.501 60.783 61.300 -0.028 0.000 1.188 248 I CB 1.648 39.620 38.000 -0.045 0.000 1.342 248 I HN -0.101 nan 8.210 nan 0.000 0.457 249 S N 6.198 121.876 115.700 -0.038 0.000 2.704 249 S HA 0.806 5.276 4.470 -0.001 0.000 0.305 249 S C -0.645 173.902 174.600 -0.088 0.000 1.107 249 S CA -0.665 57.513 58.200 -0.037 0.000 0.993 249 S CB 1.999 65.197 63.200 -0.004 0.000 1.110 249 S HN 0.264 nan 8.310 nan 0.000 0.534 250 L N 0.893 122.063 121.223 -0.088 0.000 2.401 250 L HA 0.610 4.949 4.340 -0.001 0.000 0.266 250 L C -0.840 175.989 176.870 -0.068 0.000 0.991 250 L CA -0.379 54.390 54.840 -0.119 0.000 0.818 250 L CB 1.806 43.720 42.059 -0.242 0.000 1.321 250 L HN 0.792 nan 8.230 nan 0.000 0.413 251 C N 2.585 121.801 119.300 -0.141 0.000 2.344 251 C HA 0.405 4.865 4.460 -0.001 0.000 0.326 251 C C -0.196 174.531 174.990 -0.438 0.000 1.201 251 C CA -0.566 58.328 59.018 -0.206 0.000 1.410 251 C CB 0.760 28.358 27.740 -0.237 0.000 2.070 251 C HN 0.893 nan 8.230 nan 0.000 0.445 252 Q N 4.539 124.107 119.800 -0.388 0.000 2.344 252 Q HA 0.486 4.826 4.340 -0.001 0.000 0.253 252 Q C 0.268 176.087 176.000 -0.301 0.000 1.050 252 Q CA -0.099 55.370 55.803 -0.557 0.000 0.912 252 Q CB 1.028 29.649 28.738 -0.196 0.000 1.258 252 Q HN 0.950 nan 8.270 nan 0.000 0.443 253 A N 5.103 127.701 122.820 -0.370 0.000 2.488 253 A HA 0.112 4.431 4.320 -0.001 0.000 0.249 253 A C -0.052 177.498 177.584 -0.057 0.000 1.083 253 A CA -0.322 51.581 52.037 -0.223 0.000 0.768 253 A CB 0.128 18.766 19.000 -0.603 0.000 1.017 253 A HN 0.795 nan 8.150 nan 0.000 0.496 254 K N 2.525 122.954 120.400 0.050 0.000 2.412 254 K HA 0.332 4.651 4.320 -0.001 0.000 0.281 254 K C -1.232 175.464 176.600 0.159 0.000 1.027 254 K CA 0.148 56.484 56.287 0.081 0.000 0.989 254 K CB 0.367 32.900 32.500 0.055 0.000 0.935 254 K HN 0.508 nan 8.250 nan 0.000 0.475 255 L N 3.741 125.030 121.223 0.110 0.000 2.408 255 L HA 0.161 4.501 4.340 -0.001 0.000 0.257 255 L C -0.367 176.517 176.870 0.024 0.000 1.053 255 L CA -0.511 54.386 54.840 0.096 0.000 0.922 255 L CB 1.179 43.318 42.059 0.133 0.000 1.261 255 L HN 0.714 nan 8.230 nan 0.000 0.458 256 D N 2.309 122.702 120.400 -0.012 0.000 2.328 256 D HA 0.286 4.926 4.640 -0.001 0.000 0.221 256 D C 0.334 176.609 176.300 -0.041 0.000 1.072 256 D CA 0.621 54.604 54.000 -0.028 0.000 0.850 256 D CB 0.605 41.384 40.800 -0.036 0.000 0.922 256 D HN 0.317 nan 8.370 nan 0.000 0.516 257 I N 0.665 121.211 120.570 -0.041 0.000 2.465 257 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 257 I C 0.209 176.311 176.117 -0.026 0.000 1.014 257 I CA -1.205 60.075 61.300 -0.033 0.000 1.093 257 I CB 2.017 39.993 38.000 -0.039 0.000 1.267 257 I HN -0.205 nan 8.210 nan 0.000 0.431 258 A N 4.818 127.615 122.820 -0.038 0.000 2.498 258 A HA 0.375 4.695 4.320 -0.001 0.000 0.239 258 A C 0.195 177.768 177.584 -0.020 0.000 1.068 258 A CA 0.304 52.244 52.037 -0.163 0.000 0.766 258 A CB -0.448 18.414 19.000 -0.231 0.000 1.003 258 A HN 0.808 nan 8.150 nan 0.000 0.497 259 F N -0.760 119.201 119.950 0.019 0.000 2.914 259 F HA -0.206 4.321 4.527 -0.001 0.000 0.304 259 F C 1.254 177.050 175.800 -0.007 0.000 0.712 259 F CA 0.782 58.788 58.000 0.011 0.000 1.211 259 F CB -1.796 37.200 39.000 -0.007 0.000 1.515 259 F HN 0.900 nan 8.300 nan 0.000 0.350 260 G N 0.405 109.262 108.800 0.095 0.000 2.476 260 G HA2 0.538 4.498 3.960 -0.001 0.000 0.269 260 G HA3 0.538 4.498 3.960 -0.001 0.000 0.269 260 G C 0.007 174.962 174.900 0.091 0.000 1.195 260 G CA 0.355 45.492 45.100 0.062 0.000 0.843 260 G HN 0.459 nan 8.290 nan 0.000 0.545 261 T N -2.029 112.570 114.554 0.076 0.000 2.906 261 T HA 0.373 4.722 4.350 -0.001 0.000 0.295 261 T C -0.491 174.362 174.700 0.255 0.000 1.061 261 T CA -0.850 61.323 62.100 0.121 0.000 1.000 261 T CB 1.822 70.603 68.868 -0.146 0.000 1.103 261 T HN 0.600 nan 8.240 nan 0.000 0.486 262 H N 1.847 121.084 119.070 0.278 0.000 3.008 262 H HA 0.181 4.736 4.556 -0.001 0.000 0.268 262 H C 0.336 175.848 175.328 0.307 0.000 1.323 262 H CA 0.074 56.301 56.048 0.299 0.000 1.401 262 H CB -0.022 29.825 29.762 0.142 0.000 1.556 262 H HN 0.893 nan 8.280 nan 0.000 0.502 263 H N 3.363 122.355 119.070 -0.130 0.000 2.582 263 H HA 0.044 4.599 4.556 -0.001 0.000 0.269 263 H C -0.065 175.205 175.328 -0.096 0.000 0.962 263 H CA 0.094 56.058 56.048 -0.139 0.000 1.230 263 H CB 0.848 30.486 29.762 -0.207 0.000 1.445 263 H HN 0.463 nan 8.280 nan 0.000 0.528 264 T N 2.669 117.118 114.554 -0.176 0.000 2.867 264 T HA -0.089 4.260 4.350 -0.001 0.000 0.290 264 T C -0.058 174.603 174.700 -0.066 0.000 1.025 264 T CA 0.725 62.757 62.100 -0.114 0.000 1.146 264 T CB 0.151 69.028 68.868 0.016 0.000 1.024 264 T HN 0.240 nan 8.240 nan 0.000 0.519 265 K N 3.677 123.993 120.400 -0.139 0.000 2.449 265 K HA 0.605 4.924 4.320 -0.001 0.000 0.257 265 K C -0.300 176.247 176.600 -0.089 0.000 0.989 265 K CA -0.219 55.929 56.287 -0.231 0.000 0.916 265 K CB 1.435 33.534 32.500 -0.668 0.000 1.136 265 K HN 0.572 nan 8.250 nan 0.000 0.439 266 M N 3.204 122.922 119.600 0.196 0.000 2.470 266 M HA 0.499 4.978 4.480 -0.001 0.000 0.285 266 M C -1.925 174.586 176.300 0.353 0.000 1.213 266 M CA -0.596 54.851 55.300 0.245 0.000 0.901 266 M CB 1.827 34.377 32.600 -0.083 0.000 1.718 266 M HN 0.529 nan 8.290 nan 0.000 0.469 267 M N 5.442 125.202 119.600 0.268 0.000 2.243 267 M HA 0.481 4.961 4.480 -0.001 0.000 0.324 267 M C -1.513 174.812 176.300 0.041 0.000 1.031 267 M CA -0.618 54.781 55.300 0.165 0.000 0.949 267 M CB 1.763 34.418 32.600 0.092 0.000 1.615 267 M HN 0.574 nan 8.290 nan 0.000 0.430 268 L N 5.288 126.455 121.223 -0.094 0.000 2.265 268 L HA 0.547 4.886 4.340 -0.001 0.000 0.289 268 L C -0.935 175.782 176.870 -0.255 0.000 1.033 268 L CA -0.499 54.192 54.840 -0.248 0.000 0.814 268 L CB 0.760 42.449 42.059 -0.617 0.000 1.203 268 L HN 0.657 nan 8.230 nan 0.000 0.423 269 L N 5.283 126.418 121.223 -0.147 0.000 2.295 269 L HA 0.388 4.728 4.340 -0.001 0.000 0.281 269 L C -0.516 176.105 176.870 -0.414 0.000 1.018 269 L CA -0.556 54.128 54.840 -0.260 0.000 0.841 269 L CB 1.683 43.520 42.059 -0.370 0.000 1.218 269 L HN 0.413 nan 8.230 nan 0.000 0.424 270 L N 4.424 125.598 121.223 -0.080 0.000 2.265 270 L HA 0.461 4.801 4.340 -0.001 0.000 0.288 270 L C -0.845 175.926 176.870 -0.165 0.000 1.058 270 L CA 0.283 55.076 54.840 -0.079 0.000 0.809 270 L CB 0.108 42.212 42.059 0.075 0.000 1.179 270 L HN 0.223 nan 8.230 nan 0.000 0.429 271 Y N 2.288 122.631 120.300 0.072 0.000 2.602 271 Y HA 0.382 4.931 4.550 -0.001 0.000 0.330 271 Y C 1.338 177.267 175.900 0.048 0.000 1.114 271 Y CA -0.913 57.200 58.100 0.022 0.000 1.182 271 Y CB 0.851 39.328 38.460 0.028 0.000 1.305 271 Y HN 0.613 nan 8.280 nan 0.000 0.502 272 E N 0.109 120.436 120.200 0.211 0.000 2.153 272 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 272 E C 0.775 177.464 176.600 0.149 0.000 0.988 272 E CA 1.619 58.100 56.400 0.135 0.000 0.811 272 E CB 0.137 29.890 29.700 0.088 0.000 0.746 272 E HN 0.673 nan 8.360 nan 0.000 0.466 273 E N -0.665 119.640 120.200 0.175 0.000 2.385 273 E HA 0.143 4.492 4.350 -0.001 0.000 0.194 273 E C 0.588 177.315 176.600 0.212 0.000 1.013 273 E CA 0.474 56.958 56.400 0.139 0.000 0.866 273 E CB 1.069 30.805 29.700 0.060 0.000 0.832 273 E HN 0.253 nan 8.360 nan 0.000 0.500 274 G N -0.395 108.605 108.800 0.334 0.000 2.455 274 G HA2 0.292 4.251 3.960 -0.001 0.000 0.223 274 G HA3 0.292 4.251 3.960 -0.001 0.000 0.223 274 G C -2.049 173.057 174.900 0.343 0.000 1.226 274 G CA -0.616 44.736 45.100 0.420 0.000 0.948 274 G HN 0.063 nan 8.290 nan 0.000 0.478 275 L N 0.064 121.422 121.223 0.224 0.000 2.422 275 L HA 0.935 5.275 4.340 -0.001 0.000 0.264 275 L C -0.330 176.589 176.870 0.081 0.000 0.984 275 L CA -0.671 54.147 54.840 -0.036 0.000 0.819 275 L CB 2.214 44.033 42.059 -0.400 0.000 1.330 275 L HN 0.844 nan 8.230 nan 0.000 0.410 276 R N 3.111 123.577 120.500 -0.056 0.000 2.740 276 R HA 0.865 5.204 4.340 -0.001 0.000 0.282 276 R C -1.854 174.473 176.300 0.044 0.000 0.969 276 R CA -0.714 55.379 56.100 -0.013 0.000 0.918 276 R CB 2.138 32.494 30.300 0.093 0.000 1.175 276 R HN 0.564 nan 8.270 nan 0.000 0.464 277 V N 4.207 124.180 119.914 0.099 0.000 2.495 277 V HA 0.433 4.553 4.120 -0.001 0.000 0.298 277 V C -0.681 175.492 176.094 0.132 0.000 1.031 277 V CA -0.736 61.688 62.300 0.207 0.000 0.871 277 V CB 1.910 34.025 31.823 0.486 0.000 0.988 277 V HN 0.486 nan 8.190 nan 0.000 0.432 278 V N 6.362 126.380 119.914 0.174 0.000 2.444 278 V HA 0.536 4.655 4.120 -0.001 0.000 0.294 278 V C -0.332 175.998 176.094 0.394 0.000 1.022 278 V CA -0.385 62.039 62.300 0.208 0.000 0.850 278 V CB 1.704 33.584 31.823 0.095 0.000 0.992 278 V HN 0.686 nan 8.190 nan 0.000 0.426 279 I N 5.948 126.851 120.570 0.554 0.000 2.362 279 I HA 0.629 4.799 4.170 -0.001 0.000 0.289 279 I C 0.078 176.528 176.117 0.556 0.000 0.994 279 I CA -0.255 61.353 61.300 0.512 0.000 1.158 279 I CB 1.233 39.512 38.000 0.464 0.000 1.315 279 I HN 0.965 nan 8.210 nan 0.000 0.451 280 H N 1.554 120.778 119.070 0.256 0.000 3.199 280 H HA 0.560 5.115 4.556 -0.001 0.000 0.292 280 H C 0.078 175.495 175.328 0.149 0.000 1.600 280 H CA -0.367 55.817 56.048 0.226 0.000 1.235 280 H CB 1.347 31.222 29.762 0.189 0.000 1.839 280 H HN 0.342 nan 8.280 nan 0.000 0.623 281 T N -2.218 112.367 114.554 0.052 0.000 3.043 281 T HA 0.337 4.686 4.350 -0.001 0.000 0.272 281 T C -0.202 174.488 174.700 -0.017 0.000 0.990 281 T CA -0.217 61.876 62.100 -0.012 0.000 0.897 281 T CB -0.231 68.698 68.868 0.101 0.000 1.111 281 T HN 0.402 nan 8.240 nan 0.000 0.529 282 S N 2.720 118.351 115.700 -0.115 0.000 2.508 282 S HA 0.448 4.917 4.470 -0.001 0.000 0.284 282 S C 0.120 174.671 174.600 -0.083 0.000 1.192 282 S CA -0.860 57.189 58.200 -0.252 0.000 1.070 282 S CB 0.783 63.422 63.200 -0.936 0.000 1.004 282 S HN 0.379 nan 8.310 nan 0.000 0.493 283 N N 1.476 120.095 118.700 -0.134 0.000 2.371 283 N HA 0.103 4.842 4.740 -0.001 0.000 0.243 283 N C -0.308 175.292 175.510 0.150 0.000 1.287 283 N CA 0.059 53.079 53.050 -0.050 0.000 0.911 283 N CB 0.413 38.836 38.487 -0.107 0.000 1.142 283 N HN 0.495 nan 8.380 nan 0.000 0.451 284 L N 2.625 123.897 121.223 0.082 0.000 2.648 284 L HA 0.348 4.688 4.340 -0.001 0.000 0.238 284 L C 0.289 177.238 176.870 0.132 0.000 1.316 284 L CA -0.134 54.909 54.840 0.339 0.000 1.241 284 L CB -0.875 41.358 42.059 0.292 0.000 1.499 284 L HN 0.318 nan 8.230 nan 0.000 0.411 285 I N -5.080 115.362 120.570 -0.214 0.000 2.828 285 I HA 0.308 4.478 4.170 -0.001 0.000 0.302 285 I C 1.238 176.747 176.117 -1.014 0.000 1.101 285 I CA -0.873 60.089 61.300 -0.565 0.000 1.031 285 I CB 1.738 39.598 38.000 -0.235 0.000 1.231 285 I HN 0.142 nan 8.210 nan 0.000 0.427 286 H N 4.090 122.329 119.070 -1.385 0.000 2.319 286 H HA -0.175 4.381 4.556 -0.001 0.000 0.297 286 H C 1.794 176.943 175.328 -0.297 0.000 1.097 286 H CA 2.853 58.294 56.048 -1.011 0.000 1.285 286 H CB 0.374 29.742 29.762 -0.657 0.000 1.368 286 H HN 0.864 nan 8.280 nan 0.000 0.495 287 A N 0.522 123.247 122.820 -0.158 0.000 2.019 287 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 287 A C 2.007 179.515 177.584 -0.126 0.000 1.164 287 A CA 1.793 53.791 52.037 -0.065 0.000 0.644 287 A CB -0.391 18.598 19.000 -0.019 0.000 0.805 287 A HN 0.467 nan 8.150 nan 0.000 0.449 288 D N -2.202 118.079 120.400 -0.198 0.000 2.312 288 D HA -0.058 4.581 4.640 -0.001 0.000 0.211 288 D C 0.804 176.897 176.300 -0.345 0.000 0.964 288 D CA 0.798 54.603 54.000 -0.324 0.000 0.877 288 D CB -0.111 40.432 40.800 -0.429 0.000 0.924 288 D HN 0.751 nan 8.370 nan 0.000 0.515 289 W N -1.361 119.847 121.300 -0.154 0.000 3.005 289 W HA 0.216 4.876 4.660 -0.001 0.000 0.374 289 W C 1.658 178.214 176.519 0.062 0.000 1.076 289 W CA -0.415 56.915 57.345 -0.025 0.000 1.794 289 W CB 0.010 29.475 29.460 0.008 0.000 1.113 289 W HN 0.031 nan 8.180 nan 0.000 0.584 290 H N 0.309 119.370 119.070 -0.017 0.000 2.297 290 H HA 0.171 4.727 4.556 -0.001 0.000 0.317 290 H C 1.101 176.428 175.328 -0.002 0.000 1.062 290 H CA 1.666 57.678 56.048 -0.060 0.000 1.431 290 H CB 0.307 29.943 29.762 -0.210 0.000 1.452 290 H HN -0.014 nan 8.280 nan 0.000 0.565 291 Q N 0.195 119.917 119.800 -0.131 0.000 2.106 291 Q HA 0.250 4.590 4.340 -0.001 0.000 0.273 291 Q C -0.785 175.139 176.000 -0.128 0.000 0.853 291 Q CA -0.148 55.543 55.803 -0.186 0.000 1.118 291 Q CB 1.416 30.031 28.738 -0.205 0.000 1.240 291 Q HN 0.224 nan 8.270 nan 0.000 0.445 292 K N 0.378 120.704 120.400 -0.123 0.000 2.221 292 K HA 0.453 4.773 4.320 -0.001 0.000 0.243 292 K C -0.389 176.131 176.600 -0.133 0.000 0.968 292 K CA -0.593 55.600 56.287 -0.156 0.000 0.846 292 K CB 1.721 34.113 32.500 -0.179 0.000 1.141 292 K HN -0.162 nan 8.250 nan 0.000 0.434 293 T N 3.105 117.567 114.554 -0.154 0.000 2.729 293 T HA 0.152 4.501 4.350 -0.001 0.000 0.296 293 T C -0.455 174.199 174.700 -0.078 0.000 0.928 293 T CA -0.382 61.671 62.100 -0.079 0.000 1.045 293 T CB 0.342 69.218 68.868 0.013 0.000 0.902 293 T HN 0.281 nan 8.240 nan 0.000 0.500 294 Q N 1.471 121.235 119.800 -0.059 0.000 2.451 294 Q HA 0.651 4.990 4.340 -0.001 0.000 0.281 294 Q C -0.158 175.852 176.000 0.017 0.000 1.099 294 Q CA -0.950 54.827 55.803 -0.044 0.000 0.806 294 Q CB 2.820 31.433 28.738 -0.208 0.000 1.419 294 Q HN 0.756 nan 8.270 nan 0.000 0.427 295 G N 0.629 109.505 108.800 0.127 0.000 2.453 295 G HA2 0.784 4.744 3.960 -0.001 0.000 0.323 295 G HA3 0.784 4.744 3.960 -0.001 0.000 0.323 295 G C -0.885 174.179 174.900 0.273 0.000 1.198 295 G CA -0.433 44.793 45.100 0.211 0.000 0.959 295 G HN 0.418 nan 8.290 nan 0.000 0.482 296 I N 0.131 120.856 120.570 0.259 0.000 2.607 296 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 296 I C -1.490 174.989 176.117 0.604 0.000 1.129 296 I CA -0.593 60.943 61.300 0.393 0.000 1.042 296 I CB 2.846 40.998 38.000 0.253 0.000 1.242 296 I HN 0.608 nan 8.210 nan 0.000 0.421 297 W N 7.917 129.508 121.300 0.486 0.000 2.475 297 W HA 0.673 5.332 4.660 -0.001 0.000 0.317 297 W C -1.784 174.963 176.519 0.380 0.000 1.046 297 W CA -0.681 56.974 57.345 0.517 0.000 1.215 297 W CB 1.009 30.770 29.460 0.502 0.000 1.335 297 W HN 0.253 nan 8.180 nan 0.000 0.471 298 L N 7.233 128.196 121.223 -0.433 0.000 2.280 298 L HA 0.289 4.629 4.340 -0.001 0.000 0.287 298 L C 0.915 177.118 176.870 -1.112 0.000 1.023 298 L CA -0.797 53.727 54.840 -0.526 0.000 0.819 298 L CB 1.140 43.128 42.059 -0.119 0.000 1.212 298 L HN 0.627 nan 8.230 nan 0.000 0.420 299 S N 4.252 119.234 115.700 -1.197 0.000 2.589 299 S HA 0.389 4.859 4.470 -0.001 0.000 0.265 299 S C -2.327 171.888 174.600 -0.641 0.000 1.342 299 S CA -1.017 56.553 58.200 -1.051 0.000 1.005 299 S CB 0.490 63.290 63.200 -0.667 0.000 0.909 299 S HN 0.326 nan 8.310 nan 0.000 0.555 300 P HA 0.191 nan 4.420 nan 0.000 0.273 300 P C -0.491 176.471 177.300 -0.564 0.000 1.250 300 P CA -0.685 62.145 63.100 -0.451 0.000 0.793 300 P CB 0.163 31.678 31.700 -0.307 0.000 1.011 301 L N 2.090 123.142 121.223 -0.285 0.000 2.456 301 L HA 0.163 4.502 4.340 -0.001 0.000 0.277 301 L C -0.879 175.956 176.870 -0.057 0.000 1.124 301 L CA 0.023 54.785 54.840 -0.129 0.000 0.880 301 L CB -1.265 40.773 42.059 -0.035 0.000 1.192 301 L HN 0.129 nan 8.230 nan 0.000 0.463 302 Y N 7.248 127.626 120.300 0.130 0.000 2.365 302 Y HA 0.420 4.969 4.550 -0.001 0.000 0.340 302 Y C -1.910 174.142 175.900 0.253 0.000 1.016 302 Y CA -2.831 55.367 58.100 0.163 0.000 1.196 302 Y CB -0.013 38.549 38.460 0.170 0.000 1.167 302 Y HN 0.554 nan 8.280 nan 0.000 0.509 303 P HA 0.226 nan 4.420 nan 0.000 0.278 303 P C -0.345 177.059 177.300 0.172 0.000 1.258 303 P CA -0.689 62.556 63.100 0.242 0.000 0.811 303 P CB 1.048 32.830 31.700 0.138 0.000 1.063 304 R N 0.960 121.445 120.500 -0.026 0.000 2.590 304 R HA 0.259 4.598 4.340 -0.001 0.000 0.274 304 R C 0.346 176.582 176.300 -0.108 0.000 1.061 304 R CA -0.400 55.525 56.100 -0.293 0.000 1.081 304 R CB -0.129 30.012 30.300 -0.264 0.000 0.984 304 R HN 0.476 nan 8.270 nan 0.000 0.448 305 I N 2.774 123.282 120.570 -0.104 0.000 2.529 305 I HA 0.046 4.215 4.170 -0.001 0.000 0.284 305 I C 0.949 177.038 176.117 -0.046 0.000 1.082 305 I CA -0.050 61.229 61.300 -0.036 0.000 1.406 305 I CB 1.185 39.180 38.000 -0.009 0.000 1.405 305 I HN 0.683 nan 8.210 nan 0.000 0.548 306 A N 4.177 126.979 122.820 -0.030 0.000 2.536 306 A HA 0.221 4.540 4.320 -0.001 0.000 0.234 306 A C 0.465 178.016 177.584 -0.054 0.000 1.076 306 A CA 0.266 52.282 52.037 -0.036 0.000 0.769 306 A CB -0.281 18.703 19.000 -0.026 0.000 1.020 306 A HN 0.859 nan 8.150 nan 0.000 0.508 307 D N 0.007 120.376 120.400 -0.052 0.000 2.425 307 D HA 0.486 5.126 4.640 -0.001 0.000 0.247 307 D C 1.435 177.682 176.300 -0.090 0.000 1.147 307 D CA 0.526 54.490 54.000 -0.059 0.000 0.879 307 D CB -0.087 40.687 40.800 -0.043 0.000 1.179 307 D HN 2.221 nan 8.370 nan 0.000 0.456 308 G N 1.240 109.974 108.800 -0.110 0.000 2.337 308 G HA2 0.173 4.133 3.960 -0.001 0.000 0.290 308 G HA3 0.173 4.133 3.960 -0.001 0.000 0.290 308 G C 0.759 175.460 174.900 -0.331 0.000 1.003 308 G CA 1.577 46.570 45.100 -0.178 0.000 0.825 308 G HN 1.701 nan 8.290 nan 0.000 0.509 309 T N 0.032 114.432 114.554 -0.257 0.000 2.904 309 T HA 0.611 4.960 4.350 -0.001 0.000 0.290 309 T C 0.388 174.903 174.700 -0.309 0.000 1.018 309 T CA -0.016 61.911 62.100 -0.288 0.000 1.075 309 T CB 0.274 69.088 68.868 -0.089 0.000 0.986 309 T HN 0.554 nan 8.240 nan 0.000 0.523 310 H N 2.722 121.800 119.070 0.014 0.000 2.572 310 H HA 0.447 5.002 4.556 -0.001 0.000 0.248 310 H C -0.728 174.613 175.328 0.023 0.000 1.397 310 H CA -0.628 55.430 56.048 0.016 0.000 1.319 310 H CB 0.157 29.927 29.762 0.013 0.000 1.452 310 H HN 0.465 nan 8.280 nan 0.000 0.535 311 K N 0.997 121.467 120.400 0.118 0.000 2.375 311 K HA 0.184 4.503 4.320 -0.001 0.000 0.249 311 K C 0.789 177.440 176.600 0.085 0.000 0.942 311 K CA -0.520 55.824 56.287 0.095 0.000 0.806 311 K CB 2.472 35.017 32.500 0.075 0.000 1.227 311 K HN 0.419 nan 8.250 nan 0.000 0.430 312 S N 0.505 116.256 115.700 0.085 0.000 2.406 312 S HA -0.014 4.455 4.470 -0.001 0.000 0.228 312 S C 1.408 176.064 174.600 0.093 0.000 1.020 312 S CA 0.820 59.074 58.200 0.091 0.000 0.965 312 S CB -0.288 62.966 63.200 0.089 0.000 0.798 312 S HN 1.035 nan 8.310 nan 0.000 0.488 313 G N 0.739 109.587 108.800 0.080 0.000 2.153 313 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.252 313 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.252 313 G C -0.140 174.797 174.900 0.061 0.000 0.994 313 G CA 0.455 45.596 45.100 0.070 0.000 0.698 313 G HN 0.750 nan 8.290 nan 0.000 0.521 314 E N 0.907 121.154 120.200 0.078 0.000 2.313 314 E HA 0.650 4.999 4.350 -0.001 0.000 0.272 314 E C 0.744 177.387 176.600 0.072 0.000 1.038 314 E CA 0.173 56.629 56.400 0.093 0.000 0.863 314 E CB 0.914 30.695 29.700 0.134 0.000 1.060 314 E HN 0.596 nan 8.360 nan 0.000 0.402 315 S N 3.377 119.112 115.700 0.058 0.000 2.722 315 S HA 0.486 4.955 4.470 -0.001 0.000 0.292 315 S C -1.732 172.810 174.600 -0.096 0.000 1.135 315 S CA -1.084 57.113 58.200 -0.005 0.000 1.003 315 S CB 1.377 64.567 63.200 -0.018 0.000 1.067 315 S HN 0.501 nan 8.310 nan 0.000 0.546 316 P HA -0.067 nan 4.420 nan 0.000 0.221 316 P C 1.253 178.246 177.300 -0.512 0.000 1.145 316 P CA 1.420 64.362 63.100 -0.263 0.000 0.795 316 P CB -0.608 30.999 31.700 -0.154 0.000 0.775 317 T N -5.360 108.891 114.554 -0.506 0.000 3.129 317 T HA 0.001 4.350 4.350 -0.001 0.000 0.251 317 T C 0.574 175.055 174.700 -0.364 0.000 1.117 317 T CA 0.074 61.717 62.100 -0.762 0.000 1.034 317 T CB -1.299 66.916 68.868 -1.087 0.000 0.968 317 T HN 0.251 nan 8.240 nan 0.000 0.526 318 H N -1.494 117.547 119.070 -0.048 0.000 2.899 318 H HA -0.195 4.360 4.556 -0.001 0.000 0.282 318 H C 0.649 176.000 175.328 0.037 0.000 1.198 318 H CA 0.444 56.502 56.048 0.016 0.000 1.140 318 H CB -2.401 27.379 29.762 0.030 0.000 1.317 318 H HN 0.441 nan 8.280 nan 0.000 0.375 319 F N 1.686 121.616 119.950 -0.033 0.000 2.120 319 F HA -0.243 4.283 4.527 -0.001 0.000 0.300 319 F C 2.452 178.253 175.800 0.001 0.000 1.095 319 F CA 2.337 60.316 58.000 -0.035 0.000 1.249 319 F CB -0.069 38.899 39.000 -0.054 0.000 0.995 319 F HN 0.207 nan 8.300 nan 0.000 0.480 320 K N 0.166 120.677 120.400 0.184 0.000 2.002 320 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 320 K C 2.249 178.845 176.600 -0.006 0.000 1.048 320 K CA 1.323 57.656 56.287 0.076 0.000 0.930 320 K CB -0.496 32.044 32.500 0.068 0.000 0.714 320 K HN 0.286 nan 8.250 nan 0.000 0.438 321 A N 1.263 124.100 122.820 0.028 0.000 1.933 321 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 321 A C 1.718 179.291 177.584 -0.019 0.000 1.175 321 A CA 1.918 53.961 52.037 0.009 0.000 0.628 321 A CB -0.823 18.184 19.000 0.012 0.000 0.814 321 A HN 0.556 nan 8.150 nan 0.000 0.444 322 N N -0.645 118.026 118.700 -0.049 0.000 2.188 322 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 322 N C 1.642 177.097 175.510 -0.093 0.000 1.018 322 N CA 1.163 54.160 53.050 -0.089 0.000 0.858 322 N CB -0.177 38.237 38.487 -0.122 0.000 0.989 322 N HN 0.401 nan 8.380 nan 0.000 0.426 323 L N 1.393 122.480 121.223 -0.226 0.000 2.072 323 L HA 0.015 4.354 4.340 -0.001 0.000 0.205 323 L C 1.787 178.683 176.870 0.044 0.000 1.079 323 L CA 1.265 55.999 54.840 -0.176 0.000 0.752 323 L CB -0.364 41.492 42.059 -0.339 0.000 0.906 323 L HN 0.161 nan 8.230 nan 0.000 0.436 324 I N -0.970 119.603 120.570 0.006 0.000 2.226 324 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 324 I C 2.361 178.555 176.117 0.129 0.000 1.100 324 I CA 1.412 62.733 61.300 0.036 0.000 1.374 324 I CB -0.422 37.535 38.000 -0.072 0.000 1.057 324 I HN 0.223 nan 8.210 nan 0.000 0.413 325 S N -0.036 115.750 115.700 0.143 0.000 2.370 325 S HA -0.258 4.212 4.470 -0.001 0.000 0.226 325 S C 1.931 176.779 174.600 0.414 0.000 1.033 325 S CA 1.426 59.765 58.200 0.232 0.000 1.011 325 S CB -0.538 62.752 63.200 0.150 0.000 0.852 325 S HN 0.451 nan 8.310 nan 0.000 0.457 326 Y N 2.332 122.831 120.300 0.332 0.000 2.128 326 Y HA -0.138 4.411 4.550 -0.001 0.000 0.284 326 Y C 1.879 178.005 175.900 0.377 0.000 1.154 326 Y CA 1.426 59.760 58.100 0.389 0.000 1.149 326 Y CB -0.473 38.140 38.460 0.256 0.000 0.976 326 Y HN 0.145 nan 8.280 nan 0.000 0.505 327 L N -1.086 120.295 121.223 0.264 0.000 2.141 327 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 327 L C 2.282 179.284 176.870 0.221 0.000 1.094 327 L CA 1.580 56.527 54.840 0.177 0.000 0.763 327 L CB -0.857 41.296 42.059 0.158 0.000 0.908 327 L HN 0.190 nan 8.230 nan 0.000 0.437 328 T N 0.057 114.736 114.554 0.208 0.000 2.821 328 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 328 T C 2.011 176.828 174.700 0.195 0.000 1.046 328 T CA 1.199 63.414 62.100 0.191 0.000 1.139 328 T CB -0.148 68.828 68.868 0.180 0.000 0.871 328 T HN 0.444 nan 8.240 nan 0.000 0.454 329 A N 0.289 123.219 122.820 0.183 0.000 2.070 329 A HA -0.082 4.237 4.320 -0.001 0.000 0.220 329 A C 1.840 179.482 177.584 0.096 0.000 1.159 329 A CA 1.172 53.260 52.037 0.084 0.000 0.656 329 A CB -0.865 18.065 19.000 -0.118 0.000 0.800 329 A HN 0.566 nan 8.150 nan 0.000 0.453 330 Y N -0.991 119.329 120.300 0.033 0.000 2.352 330 Y HA -0.057 4.493 4.550 -0.001 0.000 0.292 330 Y C 1.222 177.155 175.900 0.056 0.000 1.136 330 Y CA 0.734 58.880 58.100 0.076 0.000 1.227 330 Y CB -0.584 37.896 38.460 0.033 0.000 0.991 330 Y HN 0.507 nan 8.280 nan 0.000 0.545 331 N N -0.383 118.443 118.700 0.210 0.000 2.740 331 N HA -0.168 4.571 4.740 -0.001 0.000 0.248 331 N C -0.860 174.721 175.510 0.120 0.000 1.062 331 N CA 0.013 53.145 53.050 0.135 0.000 0.704 331 N CB -0.858 37.687 38.487 0.097 0.000 0.968 331 N HN 0.274 nan 8.380 nan 0.000 0.547 332 A N 0.162 123.060 122.820 0.130 0.000 2.343 332 A HA 0.582 4.902 4.320 -0.001 0.000 0.316 332 A C -1.416 176.209 177.584 0.069 0.000 1.104 332 A CA -1.264 50.825 52.037 0.087 0.000 0.768 332 A CB 1.317 20.364 19.000 0.077 0.000 1.213 332 A HN 0.035 nan 8.150 nan 0.000 0.456 333 P HA -0.198 nan 4.420 nan 0.000 0.215 333 P C 1.612 178.944 177.300 0.054 0.000 1.153 333 P CA 2.180 65.310 63.100 0.050 0.000 0.853 333 P CB 0.021 31.743 31.700 0.036 0.000 0.788 334 S N -0.360 115.369 115.700 0.048 0.000 2.419 334 S HA -0.088 4.381 4.470 -0.001 0.000 0.233 334 S C 2.088 176.776 174.600 0.147 0.000 1.016 334 S CA 0.886 59.129 58.200 0.070 0.000 0.974 334 S CB -1.485 61.739 63.200 0.039 0.000 0.786 334 S HN 0.092 nan 8.310 nan 0.000 0.492 335 L N 0.171 121.461 121.223 0.110 0.000 2.270 335 L HA 0.170 4.510 4.340 -0.001 0.000 0.210 335 L C 2.714 179.700 176.870 0.193 0.000 1.104 335 L CA 0.826 55.765 54.840 0.165 0.000 0.804 335 L CB -0.369 41.698 42.059 0.013 0.000 0.937 335 L HN 0.264 nan 8.230 nan 0.000 0.450 336 K N 1.349 121.828 120.400 0.132 0.000 2.103 336 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 336 K C 2.115 178.779 176.600 0.107 0.000 1.048 336 K CA 2.033 58.393 56.287 0.122 0.000 0.930 336 K CB -0.329 32.227 32.500 0.093 0.000 0.716 336 K HN 0.319 nan 8.250 nan 0.000 0.444 337 E N -0.509 119.729 120.200 0.063 0.000 2.085 337 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 337 E C 1.992 178.537 176.600 -0.093 0.000 0.994 337 E CA 1.820 58.190 56.400 -0.050 0.000 0.801 337 E CB -1.239 28.376 29.700 -0.141 0.000 0.743 337 E HN 0.644 nan 8.360 nan 0.000 0.453 338 W N -0.385 120.948 121.300 0.055 0.000 2.436 338 W HA 0.179 4.838 4.660 -0.001 0.000 0.284 338 W C 2.265 178.823 176.519 0.065 0.000 1.225 338 W CA 0.688 58.073 57.345 0.066 0.000 1.271 338 W CB -0.080 29.435 29.460 0.092 0.000 1.114 338 W HN 0.212 nan 8.180 nan 0.000 0.559 339 I N 0.239 120.962 120.570 0.254 0.000 2.179 339 I HA -0.325 3.844 4.170 -0.001 0.000 0.242 339 I C 1.905 178.107 176.117 0.142 0.000 1.088 339 I CA 1.470 62.858 61.300 0.146 0.000 1.357 339 I CB -0.436 37.647 38.000 0.139 0.000 1.051 339 I HN -0.126 nan 8.210 nan 0.000 0.409 340 D N 0.210 120.716 120.400 0.177 0.000 2.144 340 D HA -0.129 4.511 4.640 -0.001 0.000 0.199 340 D C 2.380 178.779 176.300 0.165 0.000 0.984 340 D CA 1.046 55.166 54.000 0.201 0.000 0.834 340 D CB -0.319 40.545 40.800 0.108 0.000 0.955 340 D HN 0.142 nan 8.370 nan 0.000 0.465 341 V N 1.202 121.173 119.914 0.095 0.000 2.287 341 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 341 V C 2.494 178.744 176.094 0.260 0.000 1.053 341 V CA 1.232 63.609 62.300 0.129 0.000 1.027 341 V CB -0.371 31.430 31.823 -0.036 0.000 0.646 341 V HN 0.174 nan 8.190 nan 0.000 0.447 342 I N -1.072 119.613 120.570 0.192 0.000 2.286 342 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 342 I C 2.516 178.719 176.117 0.143 0.000 1.115 342 I CA 1.327 62.713 61.300 0.144 0.000 1.392 342 I CB -0.663 37.378 38.000 0.068 0.000 1.065 342 I HN 0.357 nan 8.210 nan 0.000 0.418 343 H N 1.400 120.557 119.070 0.144 0.000 2.390 343 H HA -0.188 4.367 4.556 -0.001 0.000 0.298 343 H C 2.330 177.718 175.328 0.100 0.000 1.106 343 H CA 2.062 58.173 56.048 0.105 0.000 1.297 343 H CB -0.161 29.648 29.762 0.080 0.000 1.375 343 H HN 0.389 nan 8.280 nan 0.000 0.509 344 K N 0.888 121.439 120.400 0.251 0.000 2.487 344 K HA 0.011 4.330 4.320 -0.001 0.000 0.192 344 K C 0.217 176.814 176.600 -0.004 0.000 1.027 344 K CA 0.462 56.813 56.287 0.108 0.000 1.054 344 K CB -0.321 32.208 32.500 0.049 0.000 0.824 344 K HN 0.399 nan 8.250 nan 0.000 0.510 345 H N -0.784 118.338 119.070 0.086 0.000 2.595 345 H HA 0.465 5.020 4.556 -0.001 0.000 0.346 345 H C -1.159 174.196 175.328 0.044 0.000 1.181 345 H CA -1.138 54.960 56.048 0.083 0.000 1.242 345 H CB 1.667 31.502 29.762 0.121 0.000 1.652 345 H HN 0.241 nan 8.280 nan 0.000 0.548 346 D N 1.627 122.132 120.400 0.174 0.000 2.396 346 D HA 0.111 4.751 4.640 -0.001 0.000 0.225 346 D C -0.422 175.912 176.300 0.056 0.000 1.121 346 D CA -0.293 53.770 54.000 0.105 0.000 0.853 346 D CB 0.562 41.432 40.800 0.116 0.000 1.043 346 D HN 0.281 nan 8.370 nan 0.000 0.500 347 L N 3.059 124.208 121.223 -0.123 0.000 2.741 347 L HA 0.100 4.439 4.340 -0.001 0.000 0.237 347 L C 2.148 178.999 176.870 -0.031 0.000 1.178 347 L CA 0.116 54.707 54.840 -0.416 0.000 0.973 347 L CB -0.272 41.435 42.059 -0.587 0.000 1.255 347 L HN 0.430 nan 8.230 nan 0.000 0.498 348 S N -1.410 114.325 115.700 0.058 0.000 2.442 348 S HA -0.121 4.348 4.470 -0.001 0.000 0.236 348 S C 1.522 176.173 174.600 0.085 0.000 1.007 348 S CA 0.844 59.084 58.200 0.067 0.000 0.965 348 S CB -0.139 63.101 63.200 0.067 0.000 0.773 348 S HN 0.412 nan 8.310 nan 0.000 0.504 349 E N 1.651 121.939 120.200 0.147 0.000 2.482 349 E HA 0.070 4.420 4.350 -0.001 0.000 0.196 349 E C 0.041 176.717 176.600 0.125 0.000 1.047 349 E CA 0.223 56.699 56.400 0.126 0.000 0.869 349 E CB -0.470 29.305 29.700 0.125 0.000 0.836 349 E HN 0.519 nan 8.360 nan 0.000 0.520 350 T N 3.377 118.018 114.554 0.145 0.000 2.871 350 T HA -0.006 4.344 4.350 -0.001 0.000 0.296 350 T C 0.995 175.687 174.700 -0.014 0.000 0.998 350 T CA 0.080 62.222 62.100 0.071 0.000 1.162 350 T CB 0.148 68.954 68.868 -0.103 0.000 0.947 350 T HN 0.221 nan 8.240 nan 0.000 0.536 351 N N 1.283 120.000 118.700 0.029 0.000 2.204 351 N HA 0.129 4.869 4.740 -0.001 0.000 0.219 351 N C -0.051 175.431 175.510 -0.046 0.000 1.151 351 N CA -0.425 52.626 53.050 0.003 0.000 0.867 351 N CB 0.013 38.561 38.487 0.102 0.000 1.043 351 N HN 0.474 nan 8.380 nan 0.000 0.516 352 V N -2.917 116.880 119.914 -0.195 0.000 3.019 352 V HA 0.657 4.776 4.120 -0.001 0.000 0.317 352 V C -0.973 174.928 176.094 -0.322 0.000 1.094 352 V CA -1.200 60.911 62.300 -0.315 0.000 1.000 352 V CB 1.090 32.477 31.823 -0.727 0.000 1.060 352 V HN -0.024 nan 8.190 nan 0.000 0.443 353 Y N 1.832 122.044 120.300 -0.146 0.000 2.342 353 Y HA 0.654 5.203 4.550 -0.001 0.000 0.334 353 Y C 0.021 175.875 175.900 -0.076 0.000 1.067 353 Y CA -0.558 57.505 58.100 -0.063 0.000 1.128 353 Y CB 1.789 40.193 38.460 -0.092 0.000 1.200 353 Y HN 0.670 nan 8.280 nan 0.000 0.464 354 L N 5.058 126.334 121.223 0.089 0.000 2.331 354 L HA 0.381 4.720 4.340 -0.001 0.000 0.278 354 L C -0.731 176.112 176.870 -0.044 0.000 1.106 354 L CA 0.104 54.902 54.840 -0.070 0.000 0.824 354 L CB 0.031 41.895 42.059 -0.325 0.000 1.142 354 L HN 0.470 nan 8.230 nan 0.000 0.443 355 I N 5.340 125.878 120.570 -0.053 0.000 2.390 355 I HA 0.396 4.565 4.170 -0.001 0.000 0.283 355 I C 0.453 176.553 176.117 -0.028 0.000 1.016 355 I CA -0.412 60.876 61.300 -0.021 0.000 1.151 355 I CB 1.293 39.294 38.000 0.003 0.000 1.293 355 I HN 0.700 nan 8.210 nan 0.000 0.458 356 G N 3.668 112.522 108.800 0.089 0.000 2.417 356 G HA2 0.628 4.587 3.960 -0.001 0.000 0.334 356 G HA3 0.628 4.587 3.960 -0.001 0.000 0.334 356 G C -0.830 174.244 174.900 0.290 0.000 1.150 356 G CA -0.311 44.893 45.100 0.174 0.000 0.923 356 G HN 0.495 nan 8.290 nan 0.000 0.485 357 S N -0.691 115.076 115.700 0.111 0.000 2.503 357 S HA 0.796 5.265 4.470 -0.001 0.000 0.301 357 S C -0.296 174.168 174.600 -0.226 0.000 1.087 357 S CA -0.538 57.651 58.200 -0.018 0.000 1.042 357 S CB 1.985 65.129 63.200 -0.093 0.000 1.043 357 S HN 0.746 nan 8.310 nan 0.000 0.489 358 T N 2.599 116.793 114.554 -0.600 0.000 2.916 358 T HA 0.580 4.929 4.350 -0.001 0.000 0.305 358 T C -3.092 171.250 174.700 -0.597 0.000 1.119 358 T CA -2.067 59.502 62.100 -0.884 0.000 1.008 358 T CB 1.345 69.432 68.868 -1.301 0.000 1.129 358 T HN 0.191 nan 8.240 nan 0.000 0.480 359 P HA 0.554 nan 4.420 nan 0.000 0.271 359 P C 0.020 177.187 177.300 -0.221 0.000 1.216 359 P CA 0.487 63.373 63.100 -0.357 0.000 0.771 359 P CB 0.785 32.246 31.700 -0.398 0.000 0.864 360 G N 2.096 110.765 108.800 -0.218 0.000 2.345 360 G HA2 0.256 4.215 3.960 -0.001 0.000 0.285 360 G HA3 0.256 4.215 3.960 -0.001 0.000 0.285 360 G C -1.743 172.735 174.900 -0.704 0.000 1.297 360 G CA -0.887 43.880 45.100 -0.554 0.000 0.875 360 G HN 0.412 nan 8.290 nan 0.000 0.506 361 R N -0.482 119.464 120.500 -0.923 0.000 2.439 361 R HA 0.589 4.928 4.340 -0.001 0.000 0.310 361 R C -1.557 174.302 176.300 -0.735 0.000 0.955 361 R CA -0.448 55.301 56.100 -0.586 0.000 0.853 361 R CB 1.455 31.584 30.300 -0.285 0.000 1.171 361 R HN 0.274 nan 8.270 nan 0.000 0.449 362 F N 1.622 121.582 119.950 0.016 0.000 2.477 362 F HA 0.410 4.936 4.527 -0.001 0.000 0.335 362 F C 0.435 176.213 175.800 -0.038 0.000 1.130 362 F CA -0.625 57.391 58.000 0.027 0.000 0.948 362 F CB 1.850 40.918 39.000 0.113 0.000 1.154 362 F HN 0.231 nan 8.300 nan 0.000 0.439 363 Q N 0.843 120.703 119.800 0.100 0.000 2.445 363 Q HA 0.685 5.025 4.340 -0.001 0.000 0.281 363 Q C 0.629 176.635 176.000 0.011 0.000 1.101 363 Q CA -0.441 55.371 55.803 0.015 0.000 0.833 363 Q CB 2.529 31.262 28.738 -0.007 0.000 1.416 363 Q HN 0.867 nan 8.270 nan 0.000 0.451 364 G N 0.813 109.597 108.800 -0.026 0.000 2.611 364 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.301 364 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.301 364 G C 0.833 175.713 174.900 -0.033 0.000 1.233 364 G CA 0.697 45.781 45.100 -0.026 0.000 0.993 364 G HN 0.901 nan 8.290 nan 0.000 0.553 365 S N -0.543 115.143 115.700 -0.022 0.000 2.447 365 S HA -0.061 4.409 4.470 -0.001 0.000 0.233 365 S C 2.071 176.641 174.600 -0.050 0.000 1.006 365 S CA 1.946 60.123 58.200 -0.038 0.000 0.957 365 S CB -0.113 63.069 63.200 -0.031 0.000 0.773 365 S HN 0.723 nan 8.310 nan 0.000 0.507 366 Q N 0.736 120.537 119.800 0.000 0.000 2.369 366 Q HA 0.087 4.426 4.340 -0.001 0.000 0.206 366 Q C 2.136 178.128 176.000 -0.014 0.000 0.963 366 Q CA 0.572 56.393 55.803 0.030 0.000 0.894 366 Q CB -0.113 28.765 28.738 0.233 0.000 0.965 366 Q HN 0.552 nan 8.270 nan 0.000 0.475 367 K N 0.832 121.216 120.400 -0.026 0.000 2.152 367 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 367 K C 0.632 177.132 176.600 -0.168 0.000 1.048 367 K CA 1.249 57.472 56.287 -0.106 0.000 0.933 367 K CB 0.194 32.545 32.500 -0.249 0.000 0.721 367 K HN 0.153 nan 8.250 nan 0.000 0.447 368 D N 0.256 120.563 120.400 -0.155 0.000 2.349 368 D HA -0.036 4.603 4.640 -0.001 0.000 0.224 368 D C 1.135 177.282 176.300 -0.254 0.000 1.029 368 D CA 0.329 54.256 54.000 -0.123 0.000 0.879 368 D CB 0.005 40.742 40.800 -0.106 0.000 0.906 368 D HN 0.164 nan 8.370 nan 0.000 0.528 369 N N -0.399 118.013 118.700 -0.480 0.000 2.354 369 N HA -0.040 4.700 4.740 -0.001 0.000 0.179 369 N C -0.022 174.845 175.510 -1.071 0.000 1.021 369 N CA 0.604 53.069 53.050 -0.975 0.000 0.887 369 N CB 0.292 37.870 38.487 -1.515 0.000 0.974 369 N HN 0.275 nan 8.380 nan 0.000 0.437 370 W N -0.870 120.285 121.300 -0.243 0.000 3.029 370 W HA 0.585 5.245 4.660 -0.001 0.000 0.339 370 W C 0.940 177.418 176.519 -0.068 0.000 1.198 370 W CA -0.759 56.452 57.345 -0.223 0.000 1.148 370 W CB 0.341 29.520 29.460 -0.468 0.000 1.451 370 W HN 0.108 nan 8.180 nan 0.000 0.564 371 G N 0.861 109.824 108.800 0.272 0.000 2.581 371 G HA2 -0.466 3.493 3.960 -0.001 0.000 0.291 371 G HA3 -0.466 3.493 3.960 -0.001 0.000 0.291 371 G C 0.544 175.713 174.900 0.448 0.000 1.277 371 G CA 1.267 46.562 45.100 0.326 0.000 0.959 371 G HN 1.281 nan 8.290 nan 0.000 0.554 372 H N -1.439 117.980 119.070 0.581 0.000 2.495 372 H HA 0.300 4.855 4.556 -0.001 0.000 0.287 372 H C 2.244 177.548 175.328 -0.040 0.000 1.033 372 H CA 1.786 57.986 56.048 0.254 0.000 1.307 372 H CB -0.246 29.534 29.762 0.031 0.000 1.401 372 H HN 0.361 nan 8.280 nan 0.000 0.555 373 F N 0.762 120.537 119.950 -0.291 0.000 2.325 373 F HA 0.049 4.576 4.527 -0.001 0.000 0.299 373 F C 2.647 178.360 175.800 -0.144 0.000 1.090 373 F CA 0.898 58.770 58.000 -0.213 0.000 1.392 373 F CB 0.014 38.877 39.000 -0.229 0.000 1.053 373 F HN 0.153 nan 8.300 nan 0.000 0.521 374 R N 0.736 121.261 120.500 0.042 0.000 2.075 374 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 374 R C 2.021 178.269 176.300 -0.088 0.000 1.126 374 R CA 1.350 57.421 56.100 -0.048 0.000 0.963 374 R CB -0.996 29.271 30.300 -0.055 0.000 0.858 374 R HN 0.275 nan 8.270 nan 0.000 0.435 375 L N 1.208 122.391 121.223 -0.066 0.000 2.012 375 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 375 L C 2.224 178.916 176.870 -0.297 0.000 1.073 375 L CA 2.165 56.885 54.840 -0.200 0.000 0.748 375 L CB -0.734 41.208 42.059 -0.195 0.000 0.891 375 L HN 0.314 nan 8.230 nan 0.000 0.431 376 K N -0.509 119.733 120.400 -0.263 0.000 2.044 376 K HA -0.299 4.020 4.320 -0.001 0.000 0.210 376 K C 2.298 178.766 176.600 -0.220 0.000 1.049 376 K CA 1.964 58.086 56.287 -0.275 0.000 0.927 376 K CB -0.157 32.162 32.500 -0.301 0.000 0.713 376 K HN 0.194 nan 8.250 nan 0.000 0.443 377 K N 1.074 121.379 120.400 -0.159 0.000 2.057 377 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 377 K C 1.950 178.425 176.600 -0.208 0.000 1.049 377 K CA 1.426 57.625 56.287 -0.147 0.000 0.931 377 K CB -0.313 32.127 32.500 -0.100 0.000 0.714 377 K HN 0.213 nan 8.250 nan 0.000 0.440 378 L N 0.181 121.267 121.223 -0.228 0.000 2.046 378 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 378 L C 2.369 179.044 176.870 -0.326 0.000 1.077 378 L CA 1.084 55.765 54.840 -0.265 0.000 0.747 378 L CB -0.413 41.432 42.059 -0.357 0.000 0.896 378 L HN 0.167 nan 8.230 nan 0.000 0.432 379 L N -0.114 120.888 121.223 -0.369 0.000 2.056 379 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 379 L C 2.756 179.463 176.870 -0.272 0.000 1.078 379 L CA 1.286 55.905 54.840 -0.368 0.000 0.749 379 L CB -0.581 41.211 42.059 -0.445 0.000 0.901 379 L HN 0.302 nan 8.230 nan 0.000 0.433 380 K N 0.200 120.447 120.400 -0.254 0.000 2.057 380 K HA -0.217 4.102 4.320 -0.001 0.000 0.207 380 K C 1.361 177.809 176.600 -0.253 0.000 1.049 380 K CA 2.010 58.168 56.287 -0.215 0.000 0.931 380 K CB 0.014 32.407 32.500 -0.178 0.000 0.714 380 K HN 0.252 nan 8.250 nan 0.000 0.440 381 D N -0.586 119.594 120.400 -0.367 0.000 2.240 381 D HA -0.033 4.607 4.640 -0.001 0.000 0.206 381 D C 1.004 176.901 176.300 -0.671 0.000 0.963 381 D CA 0.931 54.593 54.000 -0.564 0.000 0.863 381 D CB 0.182 40.496 40.800 -0.810 0.000 0.973 381 D HN 0.382 nan 8.370 nan 0.000 0.501 382 H N -1.115 117.846 119.070 -0.182 0.000 2.916 382 H HA 0.610 5.165 4.556 -0.001 0.000 0.262 382 H C 0.033 175.277 175.328 -0.141 0.000 1.178 382 H CA -0.159 55.795 56.048 -0.155 0.000 1.090 382 H CB 0.873 30.496 29.762 -0.232 0.000 1.657 382 H HN -0.018 nan 8.280 nan 0.000 0.601 383 A N 1.182 123.946 122.820 -0.094 0.000 2.387 383 A HA 0.712 5.031 4.320 -0.001 0.000 0.303 383 A C -0.263 177.257 177.584 -0.107 0.000 1.145 383 A CA -0.589 51.395 52.037 -0.089 0.000 0.801 383 A CB 1.417 20.355 19.000 -0.102 0.000 1.342 383 A HN 0.180 nan 8.150 nan 0.000 0.440 384 S N 0.015 115.645 115.700 -0.117 0.000 2.538 384 S HA 0.652 5.121 4.470 -0.001 0.000 0.288 384 S C -0.352 174.143 174.600 -0.176 0.000 1.108 384 S CA -0.238 57.886 58.200 -0.127 0.000 0.971 384 S CB 1.273 64.411 63.200 -0.103 0.000 1.041 384 S HN 1.467 nan 8.310 nan 0.000 0.483 385 S N 3.681 119.279 115.700 -0.170 0.000 2.548 385 S HA 0.567 5.037 4.470 -0.001 0.000 0.277 385 S C 0.355 174.821 174.600 -0.222 0.000 1.315 385 S CA -0.838 57.233 58.200 -0.215 0.000 1.050 385 S CB 0.285 63.384 63.200 -0.168 0.000 0.918 385 S HN 0.893 nan 8.310 nan 0.000 0.497 386 M N 0.079 119.487 119.600 -0.321 0.000 2.613 386 M HA 0.677 5.157 4.480 -0.001 0.000 0.301 386 M C -3.171 173.027 176.300 -0.170 0.000 1.205 386 M CA -2.493 52.657 55.300 -0.250 0.000 0.950 386 M CB -0.802 31.596 32.600 -0.337 0.000 1.585 386 M HN 0.225 nan 8.290 nan 0.000 0.490 387 P HA 0.312 nan 4.420 nan 0.000 0.269 387 P C -0.848 176.469 177.300 0.029 0.000 1.209 387 P CA 0.454 63.542 63.100 -0.020 0.000 0.776 387 P CB 0.051 31.756 31.700 0.008 0.000 0.876 388 N N -0.050 118.674 118.700 0.039 0.000 2.782 388 N HA -0.257 4.483 4.740 -0.001 0.000 0.251 388 N C 0.959 176.561 175.510 0.152 0.000 1.101 388 N CA 0.439 53.549 53.050 0.100 0.000 0.764 388 N CB -1.463 37.110 38.487 0.144 0.000 1.122 388 N HN 0.484 nan 8.380 nan 0.000 0.561 389 A N 0.555 123.370 122.820 -0.007 0.000 1.948 389 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 389 A C 1.953 179.573 177.584 0.059 0.000 1.177 389 A CA 2.114 54.080 52.037 -0.119 0.000 0.636 389 A CB -0.341 18.537 19.000 -0.203 0.000 0.815 389 A HN 0.540 nan 8.150 nan 0.000 0.449 390 E N 0.855 121.090 120.200 0.057 0.000 2.267 390 E HA -0.111 4.238 4.350 -0.001 0.000 0.197 390 E C 1.741 178.406 176.600 0.108 0.000 0.998 390 E CA 1.384 57.821 56.400 0.062 0.000 0.830 390 E CB -0.415 29.307 29.700 0.036 0.000 0.751 390 E HN 0.711 nan 8.360 nan 0.000 0.491 391 S N -0.914 114.887 115.700 0.170 0.000 2.556 391 S HA 0.085 4.555 4.470 -0.001 0.000 0.216 391 S C -0.356 174.343 174.600 0.165 0.000 0.970 391 S CA -0.557 57.730 58.200 0.144 0.000 0.912 391 S CB -0.202 63.054 63.200 0.095 0.000 0.790 391 S HN 0.178 nan 8.310 nan 0.000 0.504 392 W N 4.026 125.292 121.300 -0.055 0.000 2.437 392 W HA 0.438 5.097 4.660 -0.001 0.000 0.312 392 W C -2.789 173.684 176.519 -0.076 0.000 1.242 392 W CA -2.320 54.966 57.345 -0.099 0.000 1.340 392 W CB -0.309 29.081 29.460 -0.116 0.000 1.327 392 W HN 0.057 nan 8.180 nan 0.000 0.476 393 P HA 0.073 nan 4.420 nan 0.000 0.272 393 P C -0.500 176.843 177.300 0.071 0.000 1.240 393 P CA -0.207 62.969 63.100 0.127 0.000 0.791 393 P CB 0.753 32.580 31.700 0.212 0.000 0.978 394 V N 1.729 121.705 119.914 0.104 0.000 2.547 394 V HA 0.382 4.501 4.120 -0.001 0.000 0.299 394 V C -0.033 176.132 176.094 0.119 0.000 1.040 394 V CA -0.495 61.827 62.300 0.036 0.000 0.913 394 V CB 2.011 33.843 31.823 0.015 0.000 0.992 394 V HN 0.193 nan 8.190 nan 0.000 0.449 395 V N 2.952 122.894 119.914 0.048 0.000 2.531 395 V HA 0.822 4.942 4.120 -0.001 0.000 0.301 395 V C 0.369 176.522 176.094 0.098 0.000 1.034 395 V CA -0.339 62.019 62.300 0.096 0.000 0.865 395 V CB 1.747 33.599 31.823 0.048 0.000 0.995 395 V HN 0.989 nan 8.190 nan 0.000 0.424 396 G N 3.005 111.899 108.800 0.156 0.000 2.495 396 G HA2 0.672 4.632 3.960 -0.001 0.000 0.318 396 G HA3 0.672 4.632 3.960 -0.001 0.000 0.318 396 G C -1.379 173.526 174.900 0.008 0.000 1.257 396 G CA -0.381 44.771 45.100 0.086 0.000 0.962 396 G HN 0.501 nan 8.290 nan 0.000 0.483 397 Q N 1.020 120.680 119.800 -0.235 0.000 2.268 397 Q HA 0.618 4.958 4.340 -0.001 0.000 0.266 397 Q C -1.915 173.933 176.000 -0.253 0.000 1.006 397 Q CA -0.669 54.898 55.803 -0.393 0.000 0.824 397 Q CB 2.165 30.699 28.738 -0.339 0.000 1.306 397 Q HN 0.695 nan 8.270 nan 0.000 0.424 398 F N -0.209 119.660 119.950 -0.134 0.000 2.817 398 F HA 0.536 5.062 4.527 -0.001 0.000 0.317 398 F C 0.062 175.844 175.800 -0.031 0.000 1.168 398 F CA -0.434 57.524 58.000 -0.069 0.000 0.911 398 F CB 0.965 39.965 39.000 0.001 0.000 1.337 398 F HN 0.306 nan 8.300 nan 0.000 0.464 399 S N -1.034 114.781 115.700 0.192 0.000 2.666 399 S HA 0.480 4.949 4.470 -0.001 0.000 0.239 399 S C -0.175 174.588 174.600 0.273 0.000 1.031 399 S CA 0.291 58.561 58.200 0.116 0.000 1.015 399 S CB 0.109 63.234 63.200 -0.125 0.000 0.981 399 S HN 0.964 nan 8.310 nan 0.000 0.547 400 S N 0.517 116.369 115.700 0.254 0.000 2.541 400 S HA 0.713 5.183 4.470 -0.001 0.000 0.271 400 S C -1.611 172.904 174.600 -0.141 0.000 1.133 400 S CA -0.457 57.769 58.200 0.044 0.000 0.876 400 S CB 1.817 64.977 63.200 -0.067 0.000 1.105 400 S HN 0.283 nan 8.310 nan 0.000 0.470 401 V N 3.496 123.205 119.914 -0.341 0.000 2.483 401 V HA 0.699 4.818 4.120 -0.001 0.000 0.297 401 V C 1.048 176.922 176.094 -0.368 0.000 1.027 401 V CA -0.350 61.617 62.300 -0.555 0.000 0.855 401 V CB 1.205 32.356 31.823 -1.118 0.000 0.995 401 V HN 1.026 nan 8.190 nan 0.000 0.424 402 G N 2.197 110.792 108.800 -0.341 0.000 2.580 402 G HA2 0.421 4.381 3.960 -0.001 0.000 0.278 402 G HA3 0.421 4.381 3.960 -0.001 0.000 0.278 402 G C 0.175 174.941 174.900 -0.224 0.000 1.212 402 G CA -0.134 44.801 45.100 -0.273 0.000 0.939 402 G HN 0.865 nan 8.290 nan 0.000 0.513 403 S N -0.365 115.224 115.700 -0.186 0.000 2.439 403 S HA 0.244 4.714 4.470 -0.001 0.000 0.282 403 S C 0.972 175.473 174.600 -0.165 0.000 1.170 403 S CA -0.761 57.364 58.200 -0.126 0.000 1.054 403 S CB 0.292 63.434 63.200 -0.097 0.000 0.956 403 S HN 0.418 nan 8.310 nan 0.000 0.490 404 L N 4.348 125.525 121.223 -0.076 0.000 2.616 404 L HA 0.448 4.787 4.340 -0.001 0.000 0.229 404 L C 1.326 178.303 176.870 0.179 0.000 1.110 404 L CA 0.185 55.019 54.840 -0.010 0.000 0.884 404 L CB -0.658 41.481 42.059 0.134 0.000 1.115 404 L HN 0.996 nan 8.230 nan 0.000 0.481 405 G N -0.611 108.307 108.800 0.196 0.000 2.423 405 G HA2 0.020 3.980 3.960 -0.001 0.000 0.684 405 G HA3 0.020 3.980 3.960 -0.001 0.000 0.684 405 G C 0.291 175.369 174.900 0.296 0.000 1.309 405 G CA -0.345 44.864 45.100 0.181 0.000 0.950 405 G HN -0.060 nan 8.290 nan 0.000 0.587 406 A N -0.505 122.398 122.820 0.138 0.000 2.067 406 A HA 0.423 4.743 4.320 -0.001 0.000 0.219 406 A C 1.093 178.628 177.584 -0.082 0.000 1.158 406 A CA 2.708 54.815 52.037 0.117 0.000 0.661 406 A CB -0.567 18.450 19.000 0.027 0.000 0.801 406 A HN 1.896 nan 8.150 nan 0.000 0.452 407 D N -3.847 116.303 120.400 -0.416 0.000 2.677 407 D HA 0.267 4.907 4.640 -0.001 0.000 0.298 407 D C 0.405 175.852 176.300 -1.422 0.000 1.250 407 D CA -0.045 53.205 54.000 -1.250 0.000 0.888 407 D CB 0.007 40.406 40.800 -0.669 0.000 1.397 407 D HN 0.118 nan 8.370 nan 0.000 0.461 408 E N -0.362 118.869 120.200 -1.616 0.000 2.409 408 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 408 E C 0.942 177.333 176.600 -0.348 0.000 1.024 408 E CA 1.212 57.068 56.400 -0.907 0.000 0.861 408 E CB -0.176 29.286 29.700 -0.398 0.000 0.788 408 E HN 0.361 nan 8.360 nan 0.000 0.521 409 S N 0.065 115.582 115.700 -0.305 0.000 2.528 409 S HA 0.077 4.546 4.470 -0.001 0.000 0.219 409 S C 1.578 176.131 174.600 -0.078 0.000 0.985 409 S CA -0.242 57.867 58.200 -0.152 0.000 0.914 409 S CB 0.211 63.334 63.200 -0.130 0.000 0.776 409 S HN 0.067 nan 8.310 nan 0.000 0.526 410 K N -0.274 120.090 120.400 -0.059 0.000 2.167 410 K HA 0.089 4.408 4.320 -0.001 0.000 0.203 410 K C 1.134 177.853 176.600 0.197 0.000 1.052 410 K CA 0.887 57.206 56.287 0.053 0.000 0.956 410 K CB -0.191 32.342 32.500 0.055 0.000 0.735 410 K HN 0.720 nan 8.250 nan 0.000 0.451 411 W N -1.314 119.966 121.300 -0.034 0.000 5.194 411 W HA 0.088 4.747 4.660 -0.001 0.000 0.160 411 W C 1.421 177.925 176.519 -0.024 0.000 1.096 411 W CA -0.366 56.968 57.345 -0.019 0.000 1.802 411 W CB -0.395 29.057 29.460 -0.013 0.000 0.525 411 W HN -0.160 nan 8.180 nan 0.000 1.087 412 L N 1.655 123.017 121.223 0.232 0.000 1.956 412 L HA -0.136 4.204 4.340 -0.001 0.000 0.216 412 L C 1.655 178.453 176.870 -0.120 0.000 1.073 412 L CA 2.738 57.613 54.840 0.059 0.000 0.762 412 L CB -1.042 41.182 42.059 0.276 0.000 0.889 412 L HN 0.260 nan 8.230 nan 0.000 0.433 413 C N -0.688 118.554 119.300 -0.096 0.000 2.673 413 C HA 0.219 4.678 4.460 -0.001 0.000 0.274 413 C C 2.432 177.337 174.990 -0.143 0.000 1.276 413 C CA 0.446 59.390 59.018 -0.123 0.000 1.701 413 C CB -1.674 26.017 27.740 -0.081 0.000 1.836 413 C HN 0.805 nan 8.230 nan 0.000 0.596 414 S N 1.111 116.709 115.700 -0.171 0.000 2.811 414 S HA 0.003 4.473 4.470 -0.001 0.000 0.237 414 S C 1.573 176.044 174.600 -0.215 0.000 1.038 414 S CA 0.535 58.645 58.200 -0.150 0.000 0.881 414 S CB -0.494 62.656 63.200 -0.083 0.000 0.815 414 S HN 0.701 nan 8.310 nan 0.000 0.582 415 E N -0.221 119.787 120.200 -0.320 0.000 2.162 415 E HA 0.097 4.446 4.350 -0.001 0.000 0.193 415 E C 1.923 178.066 176.600 -0.762 0.000 0.953 415 E CA 0.116 56.274 56.400 -0.403 0.000 0.849 415 E CB -0.579 29.014 29.700 -0.179 0.000 0.810 415 E HN 0.410 nan 8.360 nan 0.000 0.470 416 F N 2.658 121.840 119.950 -1.280 0.000 2.051 416 F HA -0.030 4.496 4.527 -0.001 0.000 0.296 416 F C 2.356 177.667 175.800 -0.815 0.000 1.122 416 F CA 1.874 59.037 58.000 -1.396 0.000 1.201 416 F CB -0.158 37.769 39.000 -1.787 0.000 0.978 416 F HN -0.123 nan 8.300 nan 0.000 0.472 417 K N -0.082 119.940 120.400 -0.630 0.000 2.148 417 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 417 K C 2.067 178.420 176.600 -0.411 0.000 1.050 417 K CA 1.295 57.284 56.287 -0.497 0.000 0.942 417 K CB -0.133 32.212 32.500 -0.258 0.000 0.724 417 K HN 0.149 nan 8.250 nan 0.000 0.446 418 E N 0.431 120.404 120.200 -0.379 0.000 2.085 418 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 418 E C 2.033 178.428 176.600 -0.343 0.000 0.994 418 E CA 1.079 57.300 56.400 -0.298 0.000 0.801 418 E CB -0.136 29.414 29.700 -0.250 0.000 0.743 418 E HN 0.209 nan 8.360 nan 0.000 0.453 419 S N 0.258 115.675 115.700 -0.472 0.000 2.355 419 S HA -0.042 4.427 4.470 -0.001 0.000 0.222 419 S C 1.952 176.292 174.600 -0.434 0.000 1.031 419 S CA 0.931 58.855 58.200 -0.460 0.000 0.993 419 S CB -0.080 62.851 63.200 -0.448 0.000 0.859 419 S HN 0.269 nan 8.310 nan 0.000 0.453 420 M N 1.020 120.305 119.600 -0.525 0.000 2.394 420 M HA -0.007 4.472 4.480 -0.001 0.000 0.264 420 M C 1.580 177.850 176.300 -0.050 0.000 1.073 420 M CA 0.927 56.040 55.300 -0.311 0.000 1.111 420 M CB -0.606 31.730 32.600 -0.440 0.000 1.401 420 M HN 0.332 nan 8.290 nan 0.000 0.448 421 L N -2.364 118.779 121.223 -0.134 0.000 2.592 421 L HA 0.264 4.603 4.340 -0.001 0.000 0.227 421 L C 0.603 177.430 176.870 -0.072 0.000 1.127 421 L CA 0.164 54.971 54.840 -0.054 0.000 0.884 421 L CB -1.370 40.644 42.059 -0.075 0.000 1.065 421 L HN -0.193 nan 8.230 nan 0.000 0.457 422 T N 2.674 117.151 114.554 -0.128 0.000 2.934 422 T HA 0.405 4.754 4.350 -0.001 0.000 0.306 422 T C -0.120 174.508 174.700 -0.119 0.000 1.042 422 T CA 0.672 62.685 62.100 -0.145 0.000 1.145 422 T CB 0.300 69.046 68.868 -0.202 0.000 0.982 422 T HN 0.214 nan 8.240 nan 0.000 0.544 423 L N 3.111 124.258 121.223 -0.126 0.000 2.620 423 L HA 0.514 4.854 4.340 -0.001 0.000 0.261 423 L C 0.588 177.374 176.870 -0.140 0.000 0.978 423 L CA -0.607 54.154 54.840 -0.131 0.000 0.897 423 L CB 1.139 43.112 42.059 -0.143 0.000 1.207 423 L HN 1.018 nan 8.230 nan 0.000 0.425 435 V N 4.773 124.708 119.914 0.035 0.000 2.584 435 V HA 0.187 4.306 4.120 -0.001 0.000 0.303 435 V C -2.151 173.983 176.094 0.067 0.000 1.035 435 V CA -0.430 61.902 62.300 0.054 0.000 1.172 435 V CB -0.165 31.682 31.823 0.040 0.000 0.896 435 V HN 0.234 nan 8.190 nan 0.000 0.486 436 P HA 0.301 nan 4.420 nan 0.000 0.271 436 P C -0.839 176.518 177.300 0.095 0.000 1.216 436 P CA -0.398 62.741 63.100 0.066 0.000 0.776 436 P CB 0.690 32.443 31.700 0.088 0.000 0.881 437 L N 4.560 125.825 121.223 0.070 0.000 2.343 437 L HA 0.466 4.805 4.340 -0.001 0.000 0.278 437 L C -1.652 175.290 176.870 0.120 0.000 0.996 437 L CA -0.648 54.273 54.840 0.135 0.000 0.831 437 L CB 0.583 42.701 42.059 0.099 0.000 1.232 437 L HN 0.217 nan 8.230 nan 0.000 0.413 438 Y N 5.716 126.086 120.300 0.117 0.000 2.334 438 Y HA 0.603 5.152 4.550 -0.001 0.000 0.336 438 Y C -0.488 175.459 175.900 0.079 0.000 0.960 438 Y CA -0.531 57.558 58.100 -0.017 0.000 1.164 438 Y CB 1.402 39.709 38.460 -0.255 0.000 1.155 438 Y HN 0.417 nan 8.280 nan 0.000 0.478 439 L N 5.360 126.799 121.223 0.360 0.000 2.322 439 L HA 0.597 4.936 4.340 -0.001 0.000 0.281 439 L C -0.608 176.285 176.870 0.039 0.000 1.014 439 L CA -0.680 54.329 54.840 0.280 0.000 0.815 439 L CB 1.653 43.999 42.059 0.479 0.000 1.247 439 L HN 0.522 nan 8.230 nan 0.000 0.421 440 I N 3.426 123.841 120.570 -0.259 0.000 2.339 440 I HA 0.391 4.561 4.170 -0.001 0.000 0.290 440 I C -1.165 174.560 176.117 -0.653 0.000 0.994 440 I CA -0.585 60.518 61.300 -0.328 0.000 1.191 440 I CB 1.325 39.127 38.000 -0.329 0.000 1.343 440 I HN 0.499 nan 8.210 nan 0.000 0.458 441 Y N 8.210 128.146 120.300 -0.606 0.000 2.442 441 Y HA 0.422 4.972 4.550 -0.001 0.000 0.330 441 Y C -2.827 173.016 175.900 -0.094 0.000 1.100 441 Y CA -2.096 55.630 58.100 -0.622 0.000 1.034 441 Y CB 2.455 40.304 38.460 -1.018 0.000 1.285 441 Y HN 0.358 nan 8.280 nan 0.000 0.440 442 P HA 0.080 nan 4.420 nan 0.000 0.265 442 P C -0.782 176.459 177.300 -0.099 0.000 1.193 442 P CA 0.304 63.203 63.100 -0.336 0.000 0.765 442 P CB 0.747 32.119 31.700 -0.545 0.000 0.823 443 S N 1.555 117.217 115.700 -0.063 0.000 2.624 443 S HA 0.115 4.585 4.470 -0.001 0.000 0.263 443 S C 1.392 175.971 174.600 -0.034 0.000 1.287 443 S CA -0.661 57.438 58.200 -0.170 0.000 0.990 443 S CB 0.187 63.101 63.200 -0.477 0.000 0.950 443 S HN 0.175 nan 8.310 nan 0.000 0.561 444 V N 0.975 120.895 119.914 0.010 0.000 2.324 444 V HA -0.171 3.949 4.120 -0.001 0.000 0.250 444 V C 2.831 178.908 176.094 -0.028 0.000 1.060 444 V CA 2.529 64.858 62.300 0.048 0.000 1.042 444 V CB -1.283 30.473 31.823 -0.112 0.000 0.650 444 V HN 1.000 nan 8.190 nan 0.000 0.450 445 E N 0.744 120.897 120.200 -0.078 0.000 2.106 445 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 445 E C 1.897 178.426 176.600 -0.117 0.000 0.984 445 E CA 1.817 58.164 56.400 -0.087 0.000 0.806 445 E CB -0.464 29.186 29.700 -0.082 0.000 0.750 445 E HN 0.746 nan 8.360 nan 0.000 0.458 446 N N -0.786 117.841 118.700 -0.122 0.000 2.061 446 N HA -0.186 4.553 4.740 -0.001 0.000 0.193 446 N C 1.734 177.125 175.510 -0.198 0.000 1.030 446 N CA 1.568 54.548 53.050 -0.116 0.000 0.856 446 N CB -0.040 38.398 38.487 -0.083 0.000 1.023 446 N HN 0.009 nan 8.380 nan 0.000 0.424 447 V N 1.130 120.879 119.914 -0.276 0.000 2.307 447 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 447 V C 2.358 178.184 176.094 -0.447 0.000 1.045 447 V CA 1.463 63.491 62.300 -0.453 0.000 1.024 447 V CB -0.544 30.837 31.823 -0.737 0.000 0.651 447 V HN 0.292 nan 8.190 nan 0.000 0.449 448 R N 0.604 120.864 120.500 -0.401 0.000 2.091 448 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 448 R C 2.095 178.165 176.300 -0.384 0.000 1.136 448 R CA 2.106 57.850 56.100 -0.593 0.000 0.959 448 R CB -0.379 29.711 30.300 -0.350 0.000 0.856 448 R HN 0.687 nan 8.270 nan 0.000 0.437 449 T N -1.542 112.868 114.554 -0.240 0.000 3.144 449 T HA 0.093 4.442 4.350 -0.001 0.000 0.249 449 T C 0.730 175.345 174.700 -0.142 0.000 1.089 449 T CA 0.050 62.053 62.100 -0.162 0.000 0.989 449 T CB 0.030 68.831 68.868 -0.111 0.000 0.992 449 T HN 0.240 nan 8.240 nan 0.000 0.540 450 S N 0.643 116.237 115.700 -0.177 0.000 2.624 450 S HA 0.408 4.877 4.470 -0.001 0.000 0.263 450 S C 1.349 175.897 174.600 -0.087 0.000 1.287 450 S CA -0.906 57.209 58.200 -0.142 0.000 0.990 450 S CB 0.503 63.580 63.200 -0.206 0.000 0.950 450 S HN 0.247 nan 8.310 nan 0.000 0.561 451 L N 0.442 121.626 121.223 -0.065 0.000 2.081 451 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 451 L C 2.574 179.509 176.870 0.109 0.000 1.080 451 L CA 1.798 56.630 54.840 -0.013 0.000 0.754 451 L CB -0.603 41.430 42.059 -0.043 0.000 0.893 451 L HN 0.788 nan 8.230 nan 0.000 0.433 452 E N -0.896 119.321 120.200 0.028 0.000 2.400 452 E HA 0.163 4.512 4.350 -0.001 0.000 0.195 452 E C 1.171 177.730 176.600 -0.067 0.000 1.012 452 E CA 0.351 56.762 56.400 0.019 0.000 0.875 452 E CB 0.337 29.990 29.700 -0.079 0.000 0.859 452 E HN 0.477 nan 8.360 nan 0.000 0.498 453 G N 0.911 109.672 108.800 -0.065 0.000 2.562 453 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.250 453 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.250 453 G C 0.311 175.027 174.900 -0.307 0.000 1.269 453 G CA 0.181 45.178 45.100 -0.172 0.000 0.919 453 G HN 0.177 nan 8.290 nan 0.000 0.574 454 Y N 1.635 121.834 120.300 -0.168 0.000 2.256 454 Y HA -0.022 4.527 4.550 -0.001 0.000 0.288 454 Y C 0.822 176.359 175.900 -0.605 0.000 1.155 454 Y CA 2.368 60.229 58.100 -0.398 0.000 1.203 454 Y CB -1.616 36.837 38.460 -0.011 0.000 0.980 454 Y HN 0.343 nan 8.280 nan 0.000 0.530 455 P HA -0.206 nan 4.420 nan 0.000 0.217 455 P C 1.522 178.730 177.300 -0.154 0.000 1.148 455 P CA 2.168 65.279 63.100 0.018 0.000 0.828 455 P CB -0.167 31.576 31.700 0.071 0.000 0.783 456 A N -0.022 122.631 122.820 -0.277 0.000 2.042 456 A HA -0.180 4.140 4.320 -0.001 0.000 0.222 456 A C 2.422 179.733 177.584 -0.454 0.000 1.167 456 A CA 2.089 53.928 52.037 -0.330 0.000 0.649 456 A CB -1.902 16.864 19.000 -0.391 0.000 0.809 456 A HN 0.316 nan 8.150 nan 0.000 0.457 457 G N -0.895 107.447 108.800 -0.763 0.000 2.509 457 G HA2 0.093 4.052 3.960 -0.001 0.000 0.218 457 G HA3 0.093 4.052 3.960 -0.001 0.000 0.218 457 G C 1.325 176.316 174.900 0.151 0.000 1.124 457 G CA 1.010 45.582 45.100 -0.880 0.000 0.776 457 G HN 0.736 nan 8.290 nan 0.000 0.547 458 G N 0.054 108.979 108.800 0.208 0.000 2.535 458 G HA2 0.020 3.980 3.960 -0.001 0.000 0.218 458 G HA3 0.020 3.980 3.960 -0.001 0.000 0.218 458 G C 1.417 176.568 174.900 0.418 0.000 1.122 458 G CA 1.054 46.461 45.100 0.512 0.000 0.769 458 G HN 0.397 nan 8.290 nan 0.000 0.549 459 S N -0.487 115.331 115.700 0.198 0.000 2.650 459 S HA 0.367 4.836 4.470 -0.001 0.000 0.240 459 S C 0.225 174.907 174.600 0.138 0.000 1.007 459 S CA -0.356 57.943 58.200 0.165 0.000 0.984 459 S CB 0.327 63.576 63.200 0.082 0.000 0.910 459 S HN 0.178 nan 8.310 nan 0.000 0.509 460 L N 2.977 124.283 121.223 0.138 0.000 2.637 460 L HA 0.328 4.667 4.340 -0.001 0.000 0.241 460 L C -2.332 174.702 176.870 0.274 0.000 1.398 460 L CA -1.418 53.536 54.840 0.191 0.000 0.895 460 L CB 1.222 43.317 42.059 0.059 0.000 1.183 460 L HN -0.103 nan 8.230 nan 0.000 0.497 461 P HA -0.095 nan 4.420 nan 0.000 0.246 461 P C -0.440 176.454 177.300 -0.676 0.000 1.686 461 P CA -0.137 62.346 63.100 -1.028 0.000 0.867 461 P CB -0.294 30.681 31.700 -1.208 0.000 1.733 462 Y N 2.646 122.815 120.300 -0.218 0.000 2.537 462 Y HA 0.176 4.726 4.550 -0.001 0.000 0.339 462 Y C 0.655 176.559 175.900 0.006 0.000 1.066 462 Y CA -1.157 56.899 58.100 -0.073 0.000 1.357 462 Y CB 0.139 38.650 38.460 0.084 0.000 1.175 462 Y HN 0.066 nan 8.280 nan 0.000 0.525 463 S N 4.856 120.646 115.700 0.150 0.000 2.608 463 S HA 0.285 4.755 4.470 -0.001 0.000 0.291 463 S C 0.977 175.563 174.600 -0.023 0.000 1.146 463 S CA -0.835 57.505 58.200 0.234 0.000 1.043 463 S CB 1.513 64.937 63.200 0.373 0.000 1.037 463 S HN 0.695 nan 8.310 nan 0.000 0.520 464 I N 1.820 122.388 120.570 -0.003 0.000 2.286 464 I HA -0.131 4.038 4.170 -0.001 0.000 0.248 464 I C 2.359 178.437 176.117 -0.066 0.000 1.115 464 I CA 1.664 62.907 61.300 -0.094 0.000 1.392 464 I CB -0.527 37.429 38.000 -0.072 0.000 1.065 464 I HN 0.827 nan 8.210 nan 0.000 0.418 465 Q N -0.372 119.422 119.800 -0.008 0.000 2.152 465 Q HA -0.205 4.134 4.340 -0.001 0.000 0.206 465 Q C 2.142 178.137 176.000 -0.009 0.000 0.985 465 Q CA 2.676 58.479 55.803 -0.000 0.000 0.863 465 Q CB -0.556 28.199 28.738 0.028 0.000 0.904 465 Q HN 0.494 nan 8.270 nan 0.000 0.422 466 T N -0.245 114.309 114.554 -0.000 0.000 2.852 466 T HA 0.041 4.391 4.350 -0.001 0.000 0.256 466 T C 1.849 176.556 174.700 0.013 0.000 1.038 466 T CA 0.850 62.971 62.100 0.034 0.000 1.141 466 T CB -0.377 68.573 68.868 0.136 0.000 0.869 466 T HN 0.379 nan 8.240 nan 0.000 0.439 467 A N 2.435 125.169 122.820 -0.143 0.000 1.908 467 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 467 A C 2.185 179.720 177.584 -0.083 0.000 1.181 467 A CA 2.019 53.941 52.037 -0.191 0.000 0.627 467 A CB -0.667 18.005 19.000 -0.547 0.000 0.818 467 A HN 0.772 nan 8.150 nan 0.000 0.445 468 E N 0.055 120.210 120.200 -0.075 0.000 2.338 468 E HA -0.162 4.187 4.350 -0.001 0.000 0.197 468 E C 1.354 177.931 176.600 -0.040 0.000 1.007 468 E CA 1.131 57.501 56.400 -0.050 0.000 0.849 468 E CB -0.244 29.434 29.700 -0.037 0.000 0.774 468 E HN 0.615 nan 8.360 nan 0.000 0.506 469 K N 0.660 121.042 120.400 -0.031 0.000 2.486 469 K HA -0.049 4.270 4.320 -0.001 0.000 0.194 469 K C 0.881 177.493 176.600 0.019 0.000 1.033 469 K CA 0.682 56.971 56.287 0.005 0.000 1.004 469 K CB 0.124 32.634 32.500 0.017 0.000 0.798 469 K HN 0.390 nan 8.250 nan 0.000 0.495 470 Q N -0.714 119.011 119.800 -0.125 0.000 2.458 470 Q HA 0.237 4.576 4.340 -0.001 0.000 0.332 470 Q C -0.284 175.207 176.000 -0.849 0.000 0.825 470 Q CA -0.299 55.270 55.803 -0.390 0.000 1.076 470 Q CB 0.138 28.614 28.738 -0.436 0.000 1.394 470 Q HN -0.119 nan 8.270 nan 0.000 0.393 471 N N 1.524 119.922 118.700 -0.503 0.000 2.289 471 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 471 N C 1.366 176.550 175.510 -0.544 0.000 1.016 471 N CA 1.681 54.370 53.050 -0.603 0.000 0.872 471 N CB -0.174 38.196 38.487 -0.194 0.000 0.973 471 N HN 0.710 nan 8.380 nan 0.000 0.433 472 W N 1.004 122.167 121.300 -0.229 0.000 2.331 472 W HA -0.151 4.508 4.660 -0.001 0.000 0.291 472 W C 1.495 177.959 176.519 -0.091 0.000 1.214 472 W CA 0.202 57.474 57.345 -0.122 0.000 1.228 472 W CB -1.112 28.322 29.460 -0.044 0.000 1.135 472 W HN 0.032 nan 8.180 nan 0.000 0.537 473 L N 1.552 122.125 121.223 -1.083 0.000 2.201 473 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 473 L C 2.487 179.099 176.870 -0.430 0.000 1.105 473 L CA 2.045 56.355 54.840 -0.883 0.000 0.775 473 L CB -1.041 40.217 42.059 -1.335 0.000 0.913 473 L HN 0.023 nan 8.230 nan 0.000 0.440 474 H N -1.307 117.401 119.070 -0.602 0.000 2.545 474 H HA -0.020 4.535 4.556 -0.001 0.000 0.282 474 H C 2.044 177.141 175.328 -0.385 0.000 1.020 474 H CA 0.647 56.248 56.048 -0.744 0.000 1.243 474 H CB 0.001 29.487 29.762 -0.459 0.000 1.377 474 H HN 0.560 nan 8.280 nan 0.000 0.581 475 S N -0.122 115.500 115.700 -0.129 0.000 2.607 475 S HA -0.093 4.377 4.470 -0.001 0.000 0.224 475 S C 1.071 175.541 174.600 -0.218 0.000 0.969 475 S CA 0.303 58.405 58.200 -0.164 0.000 0.927 475 S CB -0.220 62.870 63.200 -0.184 0.000 0.772 475 S HN 0.390 nan 8.310 nan 0.000 0.533 476 Y N 0.625 120.953 120.300 0.047 0.000 2.482 476 Y HA 0.429 4.979 4.550 -0.001 0.000 0.270 476 Y C 0.518 176.638 175.900 0.366 0.000 1.152 476 Y CA -1.083 57.144 58.100 0.211 0.000 1.292 476 Y CB -0.045 38.589 38.460 0.290 0.000 1.070 476 Y HN 0.242 nan 8.280 nan 0.000 0.528 477 F N 0.174 120.066 119.950 -0.098 0.000 2.412 477 F HA 0.270 4.796 4.527 -0.001 0.000 0.348 477 F C 0.086 175.530 175.800 -0.594 0.000 1.102 477 F CA -0.551 57.236 58.000 -0.354 0.000 1.196 477 F CB 0.558 39.052 39.000 -0.844 0.000 1.144 477 F HN 0.015 nan 8.300 nan 0.000 0.541 478 H N 1.431 120.455 119.070 -0.078 0.000 2.747 478 H HA 0.320 4.875 4.556 -0.001 0.000 0.371 478 H C -0.670 174.817 175.328 0.266 0.000 1.161 478 H CA -1.058 55.068 56.048 0.130 0.000 1.167 478 H CB 1.439 31.286 29.762 0.141 0.000 1.732 478 H HN 0.420 nan 8.280 nan 0.000 0.544 479 K N 1.007 121.676 120.400 0.448 0.000 2.319 479 K HA -0.028 4.291 4.320 -0.001 0.000 0.265 479 K C -0.239 176.457 176.600 0.160 0.000 1.000 479 K CA -0.279 56.190 56.287 0.303 0.000 0.943 479 K CB 0.984 33.572 32.500 0.145 0.000 0.950 479 K HN 0.522 nan 8.250 nan 0.000 0.485 480 W N 2.393 123.646 121.300 -0.079 0.000 2.356 480 W HA 0.132 4.791 4.660 -0.001 0.000 0.311 480 W C -0.706 175.746 176.519 -0.112 0.000 1.328 480 W CA 0.158 57.408 57.345 -0.159 0.000 1.251 480 W CB 1.044 30.375 29.460 -0.215 0.000 1.280 480 W HN 0.388 nan 8.180 nan 0.000 0.524 481 S N 4.453 119.647 115.700 -0.843 0.000 2.575 481 S HA 0.700 5.169 4.470 -0.001 0.000 0.278 481 S C -0.605 173.490 174.600 -0.841 0.000 1.139 481 S CA -0.158 57.646 58.200 -0.660 0.000 0.954 481 S CB 1.398 64.404 63.200 -0.324 0.000 1.054 481 S HN 0.727 nan 8.310 nan 0.000 0.483 482 A N 3.948 126.387 122.820 -0.635 0.000 2.897 482 A HA 0.391 4.710 4.320 -0.001 0.000 0.230 482 A C 0.886 178.291 177.584 -0.298 0.000 0.896 482 A CA -0.287 51.459 52.037 -0.485 0.000 1.114 482 A CB 0.073 18.771 19.000 -0.503 0.000 1.230 482 A HN 0.695 nan 8.150 nan 0.000 0.481 483 E N -0.128 119.926 120.200 -0.244 0.000 2.097 483 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 483 E C 1.907 178.419 176.600 -0.147 0.000 1.000 483 E CA 1.872 58.161 56.400 -0.185 0.000 0.804 483 E CB -0.449 29.176 29.700 -0.125 0.000 0.740 483 E HN 0.597 nan 8.360 nan 0.000 0.454 484 T N 0.485 114.974 114.554 -0.109 0.000 2.760 484 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 484 T C 1.570 176.288 174.700 0.030 0.000 1.047 484 T CA 1.944 64.032 62.100 -0.020 0.000 1.139 484 T CB -0.071 68.789 68.868 -0.014 0.000 0.855 484 T HN 0.243 nan 8.240 nan 0.000 0.471 485 S N -1.318 114.309 115.700 -0.121 0.000 2.749 485 S HA 0.488 4.958 4.470 -0.001 0.000 0.246 485 S C 1.363 175.693 174.600 -0.451 0.000 1.023 485 S CA 0.455 58.568 58.200 -0.145 0.000 1.012 485 S CB 0.218 63.198 63.200 -0.367 0.000 0.942 485 S HN 0.877 nan 8.310 nan 0.000 0.531 486 G N 1.854 110.179 108.800 -0.792 0.000 2.225 486 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.267 486 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.267 486 G C 0.440 174.997 174.900 -0.571 0.000 1.024 486 G CA 0.422 44.756 45.100 -1.277 0.000 0.784 486 G HN 0.572 nan 8.290 nan 0.000 0.507 487 R N -0.516 119.794 120.500 -0.316 0.000 2.596 487 R HA 0.309 4.649 4.340 -0.001 0.000 0.369 487 R C 2.076 178.422 176.300 0.076 0.000 1.042 487 R CA 0.445 56.489 56.100 -0.094 0.000 1.120 487 R CB 0.194 30.483 30.300 -0.018 0.000 1.353 487 R HN 0.244 nan 8.270 nan 0.000 0.564 488 S N 1.178 116.840 115.700 -0.063 0.000 2.400 488 S HA -0.092 4.377 4.470 -0.001 0.000 0.232 488 S C 1.262 175.942 174.600 0.135 0.000 1.025 488 S CA 1.141 59.322 58.200 -0.031 0.000 0.993 488 S CB -0.040 63.082 63.200 -0.130 0.000 0.808 488 S HN 0.414 nan 8.310 nan 0.000 0.478 489 N N 0.908 119.634 118.700 0.042 0.000 2.280 489 N HA 0.208 4.947 4.740 -0.001 0.000 0.192 489 N C -0.121 175.373 175.510 -0.026 0.000 1.109 489 N CA 0.103 53.153 53.050 -0.000 0.000 0.855 489 N CB 0.384 38.844 38.487 -0.045 0.000 0.974 489 N HN 0.234 nan 8.380 nan 0.000 0.482 490 A N 1.723 124.554 122.820 0.017 0.000 2.478 490 A HA 0.372 4.692 4.320 -0.001 0.000 0.327 490 A C 0.546 178.017 177.584 -0.189 0.000 1.431 490 A CA -0.493 51.506 52.037 -0.064 0.000 1.014 490 A CB 0.150 19.128 19.000 -0.037 0.000 1.143 490 A HN -0.024 nan 8.150 nan 0.000 0.532 491 M N 3.887 123.297 119.600 -0.315 0.000 2.250 491 M HA 0.135 4.615 4.480 -0.001 0.000 0.337 491 M C -2.164 173.725 176.300 -0.685 0.000 1.161 491 M CA -2.139 52.821 55.300 -0.567 0.000 1.088 491 M CB -0.270 32.048 32.600 -0.470 0.000 1.639 491 M HN 0.374 nan 8.290 nan 0.000 0.447 492 P HA 0.066 nan 4.420 nan 0.000 0.276 492 P C -0.098 176.930 177.300 -0.453 0.000 1.235 492 P CA 0.310 62.833 63.100 -0.962 0.000 0.772 492 P CB 0.585 31.345 31.700 -1.567 0.000 0.871 493 H N 3.146 122.010 119.070 -0.343 0.000 3.170 493 H HA 0.292 4.848 4.556 -0.001 0.000 0.264 493 H C 0.572 175.840 175.328 -0.100 0.000 1.113 493 H CA -0.443 55.487 56.048 -0.196 0.000 1.194 493 H CB 0.689 30.346 29.762 -0.175 0.000 1.553 493 H HN 0.344 nan 8.280 nan 0.000 0.538 494 I N 2.324 122.855 120.570 -0.065 0.000 2.836 494 I HA 0.022 4.191 4.170 -0.001 0.000 0.285 494 I C -0.740 175.399 176.117 0.036 0.000 1.174 494 I CA 0.176 61.508 61.300 0.053 0.000 1.405 494 I CB 0.382 38.490 38.000 0.180 0.000 1.385 494 I HN 0.065 nan 8.210 nan 0.000 0.594 495 K N 4.502 124.986 120.400 0.141 0.000 2.443 495 K HA 0.532 4.851 4.320 -0.001 0.000 0.252 495 K C -1.111 175.607 176.600 0.197 0.000 0.933 495 K CA -0.605 55.770 56.287 0.147 0.000 0.792 495 K CB 2.160 34.811 32.500 0.251 0.000 1.185 495 K HN 0.667 nan 8.250 nan 0.000 0.425 496 T N -1.161 113.383 114.554 -0.016 0.000 2.900 496 T HA 0.667 5.016 4.350 -0.001 0.000 0.303 496 T C -1.284 173.172 174.700 -0.407 0.000 1.142 496 T CA -0.867 61.187 62.100 -0.077 0.000 1.007 496 T CB 0.658 69.506 68.868 -0.032 0.000 1.156 496 T HN 0.385 nan 8.240 nan 0.000 0.490 497 Y N 1.450 121.710 120.300 -0.067 0.000 2.492 497 Y HA 0.757 5.306 4.550 -0.001 0.000 0.346 497 Y C 0.037 175.771 175.900 -0.276 0.000 0.997 497 Y CA -1.183 56.931 58.100 0.023 0.000 1.025 497 Y CB 2.426 41.062 38.460 0.293 0.000 1.263 497 Y HN 1.081 nan 8.280 nan 0.000 0.454 498 M N 1.056 120.428 119.600 -0.381 0.000 2.773 498 M HA 0.738 5.217 4.480 -0.001 0.000 0.270 498 M C -1.868 173.868 176.300 -0.940 0.000 1.238 498 M CA -1.012 53.787 55.300 -0.835 0.000 0.832 498 M CB 2.744 35.135 32.600 -0.349 0.000 1.672 498 M HN 0.498 nan 8.290 nan 0.000 0.480 499 R N 1.593 121.447 120.500 -1.076 0.000 2.494 499 R HA 0.594 4.934 4.340 -0.001 0.000 0.284 499 R C -2.909 173.243 176.300 -0.247 0.000 1.525 499 R CA -1.346 54.359 56.100 -0.659 0.000 1.460 499 R CB 0.834 30.607 30.300 -0.878 0.000 1.134 499 R HN 0.408 nan 8.270 nan 0.000 0.592 500 P HA 0.165 nan 4.420 nan 0.000 0.276 500 P C -0.539 176.365 177.300 -0.659 0.000 1.252 500 P CA -0.356 62.490 63.100 -0.422 0.000 0.802 500 P CB 1.076 32.381 31.700 -0.659 0.000 1.035 501 S N 0.978 115.971 115.700 -1.178 0.000 2.608 501 S HA 0.197 4.666 4.470 -0.001 0.000 0.261 501 S C -1.694 172.183 174.600 -1.204 0.000 1.314 501 S CA -0.788 56.233 58.200 -1.965 0.000 0.992 501 S CB -0.757 61.452 63.200 -1.651 0.000 0.935 501 S HN 0.260 nan 8.310 nan 0.000 0.564 502 P HA -0.121 nan 4.420 nan 0.000 0.216 502 P C 0.667 177.763 177.300 -0.341 0.000 1.150 502 P CA 1.551 64.362 63.100 -0.482 0.000 0.843 502 P CB -0.172 31.349 31.700 -0.297 0.000 0.787 503 D N -2.775 117.430 120.400 -0.326 0.000 2.325 503 D HA -0.030 4.609 4.640 -0.001 0.000 0.225 503 D C 0.408 176.755 176.300 0.079 0.000 1.096 503 D CA -0.772 53.182 54.000 -0.077 0.000 0.844 503 D CB -1.030 39.728 40.800 -0.069 0.000 0.925 503 D HN 0.020 nan 8.370 nan 0.000 0.513 504 F N 0.621 120.408 119.950 -0.272 0.000 3.034 504 F HA -0.304 4.222 4.527 -0.001 0.000 0.286 504 F C 1.410 177.095 175.800 -0.192 0.000 0.804 504 F CA 0.680 58.533 58.000 -0.246 0.000 1.161 504 F CB -1.981 36.881 39.000 -0.230 0.000 1.317 504 F HN 0.208 nan 8.300 nan 0.000 0.453 505 S N -1.416 114.243 115.700 -0.068 0.000 2.503 505 S HA 0.201 4.670 4.470 -0.001 0.000 0.215 505 S C 0.572 175.139 174.600 -0.055 0.000 1.003 505 S CA 0.521 58.708 58.200 -0.022 0.000 0.910 505 S CB 0.344 63.520 63.200 -0.041 0.000 0.790 505 S HN 0.578 nan 8.310 nan 0.000 0.514 506 K N 0.794 121.101 120.400 -0.155 0.000 2.495 506 K HA 0.756 5.075 4.320 -0.001 0.000 0.268 506 K C -1.140 175.397 176.600 -0.105 0.000 1.008 506 K CA -1.286 54.959 56.287 -0.070 0.000 0.882 506 K CB 1.539 34.033 32.500 -0.011 0.000 1.443 506 K HN 0.289 nan 8.250 nan 0.000 0.447 507 I N -3.147 117.442 120.570 0.031 0.000 2.730 507 I HA 0.579 4.748 4.170 -0.001 0.000 0.298 507 I C 0.205 176.366 176.117 0.074 0.000 1.089 507 I CA -1.060 60.257 61.300 0.028 0.000 1.041 507 I CB 2.420 40.403 38.000 -0.029 0.000 1.235 507 I HN 0.790 nan 8.210 nan 0.000 0.423 508 A N 4.923 127.794 122.820 0.085 0.000 2.123 508 A HA 0.281 4.601 4.320 -0.001 0.000 0.214 508 A C 0.258 177.880 177.584 0.064 0.000 1.152 508 A CA 0.645 52.682 52.037 0.001 0.000 0.728 508 A CB -0.047 18.930 19.000 -0.039 0.000 0.814 508 A HN 0.936 nan 8.150 nan 0.000 0.464 509 W N -4.637 116.641 121.300 -0.036 0.000 3.079 509 W HA 0.543 5.202 4.660 -0.001 0.000 0.329 509 W C -2.434 174.153 176.519 0.113 0.000 1.181 509 W CA -1.607 55.756 57.345 0.030 0.000 1.160 509 W CB -0.001 29.463 29.460 0.007 0.000 1.423 509 W HN 0.023 nan 8.180 nan 0.000 0.566 510 F N 2.677 122.833 119.950 0.345 0.000 2.608 510 F HA 0.694 5.221 4.527 -0.001 0.000 0.309 510 F C -1.906 174.167 175.800 0.454 0.000 1.103 510 F CA -0.998 57.066 58.000 0.108 0.000 0.954 510 F CB 1.900 40.490 39.000 -0.683 0.000 1.267 510 F HN 0.362 nan 8.300 nan 0.000 0.444 511 L N 7.140 128.462 121.223 0.166 0.000 2.381 511 L HA 0.796 5.135 4.340 -0.001 0.000 0.274 511 L C -2.000 174.993 176.870 0.205 0.000 0.988 511 L CA -0.765 54.271 54.840 0.326 0.000 0.824 511 L CB 1.706 44.027 42.059 0.436 0.000 1.263 511 L HN 0.500 nan 8.230 nan 0.000 0.410 512 V N 5.124 125.287 119.914 0.416 0.000 2.459 512 V HA 0.861 4.980 4.120 -0.001 0.000 0.295 512 V C -0.462 175.857 176.094 0.375 0.000 1.029 512 V CA 0.421 62.999 62.300 0.464 0.000 0.874 512 V CB 1.765 34.029 31.823 0.733 0.000 0.985 512 V HN 1.055 nan 8.190 nan 0.000 0.438 513 T N 2.566 117.329 114.554 0.349 0.000 2.792 513 T HA 0.338 4.688 4.350 -0.001 0.000 0.303 513 T C 0.789 175.605 174.700 0.193 0.000 1.310 513 T CA 0.199 62.442 62.100 0.237 0.000 1.007 513 T CB 1.835 70.832 68.868 0.215 0.000 1.335 513 T HN 0.970 nan 8.240 nan 0.000 0.504 514 S N 0.913 116.668 115.700 0.091 0.000 2.558 514 S HA 0.376 4.845 4.470 -0.001 0.000 0.217 514 S C 1.020 175.727 174.600 0.179 0.000 0.975 514 S CA 0.193 58.443 58.200 0.084 0.000 0.912 514 S CB -0.238 62.940 63.200 -0.037 0.000 0.776 514 S HN 1.012 nan 8.310 nan 0.000 0.526 515 A N 2.748 125.601 122.820 0.054 0.000 2.444 515 A HA 0.396 4.715 4.320 -0.001 0.000 0.273 515 A C 0.468 178.149 177.584 0.162 0.000 1.136 515 A CA -0.581 51.381 52.037 -0.125 0.000 0.799 515 A CB -0.041 18.494 19.000 -0.775 0.000 1.081 515 A HN 0.431 nan 8.150 nan 0.000 0.509 516 N N 0.724 119.458 118.700 0.055 0.000 2.366 516 N HA 0.161 4.900 4.740 -0.001 0.000 0.277 516 N C -0.330 175.291 175.510 0.186 0.000 1.275 516 N CA -0.445 52.696 53.050 0.151 0.000 0.964 516 N CB 0.420 38.886 38.487 -0.035 0.000 1.167 516 N HN 0.546 nan 8.380 nan 0.000 0.568 517 L N 1.272 122.416 121.223 -0.131 0.000 2.399 517 L HA 0.163 4.503 4.340 -0.001 0.000 0.257 517 L C -0.326 176.343 176.870 -0.334 0.000 1.236 517 L CA 0.204 54.839 54.840 -0.342 0.000 1.144 517 L CB -1.175 40.191 42.059 -1.155 0.000 1.379 517 L HN 0.510 nan 8.230 nan 0.000 0.414 518 S N 0.837 116.429 115.700 -0.179 0.000 2.556 518 S HA 0.481 4.950 4.470 -0.001 0.000 0.271 518 S C 0.607 174.959 174.600 -0.414 0.000 1.135 518 S CA -0.929 57.055 58.200 -0.360 0.000 0.858 518 S CB 1.595 64.629 63.200 -0.277 0.000 1.114 518 S HN 0.397 nan 8.310 nan 0.000 0.468 519 K N 1.070 121.031 120.400 -0.731 0.000 2.097 519 K HA 0.029 4.349 4.320 -0.001 0.000 0.205 519 K C 2.335 178.837 176.600 -0.162 0.000 1.050 519 K CA 1.374 57.294 56.287 -0.612 0.000 0.938 519 K CB -0.578 31.465 32.500 -0.761 0.000 0.718 519 K HN 0.723 nan 8.250 nan 0.000 0.442 520 A N 1.510 124.221 122.820 -0.182 0.000 1.917 520 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 520 A C 2.349 179.889 177.584 -0.075 0.000 1.182 520 A CA 2.244 54.222 52.037 -0.100 0.000 0.633 520 A CB -0.770 18.162 19.000 -0.114 0.000 0.819 520 A HN 0.361 nan 8.150 nan 0.000 0.448 521 A N -2.629 120.123 122.820 -0.113 0.000 1.903 521 A HA 0.055 4.374 4.320 -0.001 0.000 0.213 521 A C 1.903 179.393 177.584 -0.157 0.000 1.185 521 A CA 1.006 52.927 52.037 -0.193 0.000 0.628 521 A CB -0.586 18.219 19.000 -0.326 0.000 0.830 521 A HN 0.715 nan 8.150 nan 0.000 0.446 522 W N -0.826 120.552 121.300 0.129 0.000 2.812 522 W HA 0.401 5.060 4.660 -0.001 0.000 0.263 522 W C 1.095 177.895 176.519 0.469 0.000 1.284 522 W CA 1.098 58.637 57.345 0.324 0.000 1.430 522 W CB 0.386 30.131 29.460 0.476 0.000 1.088 522 W HN 0.626 nan 8.180 nan 0.000 0.623 523 G N 0.641 109.792 108.800 0.586 0.000 2.697 523 G HA2 0.302 4.261 3.960 -0.001 0.000 0.686 523 G HA3 0.302 4.261 3.960 -0.001 0.000 0.686 523 G C -1.248 174.073 174.900 0.701 0.000 1.179 523 G CA -0.763 44.653 45.100 0.527 0.000 0.765 523 G HN 0.526 nan 8.290 nan 0.000 0.649 524 A N 1.492 124.601 122.820 0.480 0.000 2.422 524 A HA 0.836 5.155 4.320 -0.001 0.000 0.302 524 A C 0.058 177.871 177.584 0.382 0.000 1.041 524 A CA -0.637 51.711 52.037 0.518 0.000 0.708 524 A CB 1.323 20.468 19.000 0.242 0.000 1.257 524 A HN 1.397 nan 8.150 nan 0.000 0.414 525 L N 1.933 123.405 121.223 0.415 0.000 2.416 525 L HA 0.311 4.651 4.340 -0.001 0.000 0.272 525 L C 0.605 177.576 176.870 0.169 0.000 1.161 525 L CA 0.420 55.421 54.840 0.269 0.000 0.845 525 L CB 0.653 42.885 42.059 0.288 0.000 1.119 525 L HN 0.837 nan 8.230 nan 0.000 0.464 526 E N 2.168 122.430 120.200 0.102 0.000 2.431 526 E HA 0.321 4.671 4.350 -0.001 0.000 0.268 526 E C -0.766 175.856 176.600 0.037 0.000 0.953 526 E CA -0.985 55.453 56.400 0.063 0.000 0.810 526 E CB 1.426 31.151 29.700 0.042 0.000 1.369 526 E HN 0.294 nan 8.360 nan 0.000 0.440 527 K N 1.900 122.314 120.400 0.023 0.000 3.278 527 K HA -0.309 4.010 4.320 -0.001 0.000 0.270 527 K C -0.539 176.070 176.600 0.015 0.000 0.955 527 K CA 0.992 57.286 56.287 0.011 0.000 0.723 527 K CB -1.792 30.707 32.500 -0.001 0.000 1.382 527 K HN 0.891 nan 8.250 nan 0.000 0.461 528 N N -0.483 118.232 118.700 0.025 0.000 2.714 528 N HA -0.245 4.495 4.740 -0.001 0.000 0.253 528 N C 0.620 176.147 175.510 0.029 0.000 1.024 528 N CA 0.832 53.898 53.050 0.027 0.000 0.726 528 N CB -0.941 37.556 38.487 0.017 0.000 0.908 528 N HN 0.895 nan 8.380 nan 0.000 0.542 529 G N -0.680 108.147 108.800 0.045 0.000 2.162 529 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 529 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 529 G C 0.652 175.553 174.900 0.000 0.000 0.976 529 G CA 1.383 46.514 45.100 0.051 0.000 0.655 529 G HN 1.025 nan 8.290 nan 0.000 0.533 530 T N -3.505 111.039 114.554 -0.016 0.000 3.040 530 T HA 0.496 4.845 4.350 -0.001 0.000 0.250 530 T C 0.574 175.233 174.700 -0.069 0.000 1.058 530 T CA 1.022 63.093 62.100 -0.049 0.000 0.988 530 T CB 0.649 69.499 68.868 -0.029 0.000 0.993 530 T HN 0.610 nan 8.240 nan 0.000 0.519 531 Q N 0.626 120.398 119.800 -0.048 0.000 2.263 531 Q HA 0.574 4.913 4.340 -0.001 0.000 0.266 531 Q C -2.113 173.890 176.000 0.004 0.000 1.002 531 Q CA -0.972 54.812 55.803 -0.032 0.000 0.790 531 Q CB 1.942 30.668 28.738 -0.020 0.000 1.272 531 Q HN 0.321 nan 8.270 nan 0.000 0.435 532 L N 4.496 125.735 121.223 0.026 0.000 2.264 532 L HA 0.488 4.828 4.340 -0.001 0.000 0.289 532 L C -0.987 176.007 176.870 0.206 0.000 1.044 532 L CA 0.009 54.931 54.840 0.137 0.000 0.807 532 L CB 1.376 43.505 42.059 0.116 0.000 1.192 532 L HN 0.718 nan 8.230 nan 0.000 0.425 533 M N 6.857 126.564 119.600 0.178 0.000 2.205 533 M HA 0.482 4.962 4.480 -0.001 0.000 0.344 533 M C -1.470 174.927 176.300 0.161 0.000 1.085 533 M CA -0.347 55.018 55.300 0.109 0.000 1.001 533 M CB 1.144 33.771 32.600 0.045 0.000 1.626 533 M HN 0.549 nan 8.290 nan 0.000 0.442 534 I N 4.911 125.569 120.570 0.146 0.000 2.509 534 I HA 0.369 4.538 4.170 -0.001 0.000 0.293 534 I C 0.847 176.966 176.117 0.004 0.000 1.020 534 I CA -0.496 60.873 61.300 0.115 0.000 1.088 534 I CB 2.224 40.324 38.000 0.166 0.000 1.267 534 I HN 0.735 nan 8.210 nan 0.000 0.430 535 R N 1.892 122.381 120.500 -0.017 0.000 2.173 535 R HA 0.206 4.546 4.340 -0.001 0.000 0.208 535 R C 0.198 176.447 176.300 -0.085 0.000 1.035 535 R CA 0.427 56.504 56.100 -0.039 0.000 1.004 535 R CB 0.253 30.555 30.300 0.004 0.000 0.917 535 R HN 0.522 nan 8.270 nan 0.000 0.462 536 S N -0.772 114.861 115.700 -0.111 0.000 2.677 536 S HA 0.424 4.893 4.470 -0.001 0.000 0.304 536 S C -1.209 173.277 174.600 -0.190 0.000 1.108 536 S CA -0.702 57.440 58.200 -0.096 0.000 0.944 536 S CB 1.151 64.313 63.200 -0.064 0.000 1.127 536 S HN 0.019 nan 8.310 nan 0.000 0.511 537 Y N 1.637 121.889 120.300 -0.081 0.000 2.327 537 Y HA 0.456 5.006 4.550 -0.001 0.000 0.336 537 Y C 0.895 176.761 175.900 -0.056 0.000 1.035 537 Y CA -0.147 57.908 58.100 -0.074 0.000 1.165 537 Y CB 0.678 39.078 38.460 -0.101 0.000 1.181 537 Y HN 0.451 nan 8.280 nan 0.000 0.494 538 E N 2.690 122.948 120.200 0.096 0.000 2.416 538 E HA 0.649 4.998 4.350 -0.001 0.000 0.273 538 E C -1.751 174.809 176.600 -0.066 0.000 0.935 538 E CA -1.096 55.300 56.400 -0.007 0.000 0.784 538 E CB 3.231 32.847 29.700 -0.141 0.000 1.301 538 E HN 0.411 nan 8.360 nan 0.000 0.454 539 L N -0.092 121.058 121.223 -0.122 0.000 2.549 539 L HA 0.691 5.031 4.340 -0.001 0.000 0.259 539 L C -0.811 176.008 176.870 -0.086 0.000 0.934 539 L CA 0.003 54.727 54.840 -0.194 0.000 0.865 539 L CB 2.067 43.922 42.059 -0.341 0.000 1.352 539 L HN 0.666 nan 8.230 nan 0.000 0.410 540 G N 1.905 110.666 108.800 -0.065 0.000 2.682 540 G HA2 0.680 4.639 3.960 -0.001 0.000 0.290 540 G HA3 0.680 4.639 3.960 -0.001 0.000 0.290 540 G C -1.749 173.139 174.900 -0.020 0.000 1.425 540 G CA -0.070 45.046 45.100 0.028 0.000 0.807 540 G HN 1.075 nan 8.290 nan 0.000 0.482 541 V N -1.712 118.179 119.914 -0.039 0.000 2.588 541 V HA 0.830 4.949 4.120 -0.001 0.000 0.304 541 V C -0.811 175.119 176.094 -0.274 0.000 1.042 541 V CA -1.115 61.025 62.300 -0.267 0.000 0.877 541 V CB 1.331 32.728 31.823 -0.711 0.000 0.996 541 V HN 0.867 nan 8.190 nan 0.000 0.425 542 L N 5.208 126.309 121.223 -0.205 0.000 2.282 542 L HA 0.700 5.039 4.340 -0.001 0.000 0.288 542 L C -0.893 175.935 176.870 -0.071 0.000 1.033 542 L CA -0.103 54.710 54.840 -0.044 0.000 0.807 542 L CB 0.970 43.027 42.059 -0.004 0.000 1.209 542 L HN 0.637 nan 8.230 nan 0.000 0.423 543 F N 6.257 126.400 119.950 0.321 0.000 2.350 543 F HA 0.440 4.967 4.527 -0.001 0.000 0.365 543 F C -0.163 175.955 175.800 0.529 0.000 1.122 543 F CA -0.348 57.911 58.000 0.431 0.000 1.139 543 F CB 0.687 39.900 39.000 0.355 0.000 1.220 543 F HN 0.233 nan 8.300 nan 0.000 0.499 544 L N 6.173 127.765 121.223 0.615 0.000 2.296 544 L HA 0.342 4.681 4.340 -0.001 0.000 0.286 544 L C -1.611 175.450 176.870 0.318 0.000 1.023 544 L CA -1.892 53.168 54.840 0.366 0.000 0.812 544 L CB 2.070 44.272 42.059 0.238 0.000 1.223 544 L HN 0.306 nan 8.230 nan 0.000 0.421 545 P HA -0.219 nan 4.420 nan 0.000 0.217 545 P C 1.578 178.932 177.300 0.090 0.000 1.151 545 P CA 1.374 64.295 63.100 -0.299 0.000 0.849 545 P CB 0.229 31.596 31.700 -0.555 0.000 0.787 546 S N -0.690 115.059 115.700 0.083 0.000 2.419 546 S HA -0.113 4.356 4.470 -0.001 0.000 0.233 546 S C 2.014 176.706 174.600 0.154 0.000 1.016 546 S CA 1.119 59.385 58.200 0.109 0.000 0.974 546 S CB -1.318 61.945 63.200 0.106 0.000 0.786 546 S HN 0.137 nan 8.310 nan 0.000 0.492 547 A N 1.152 124.106 122.820 0.224 0.000 2.119 547 A HA 0.369 4.689 4.320 -0.001 0.000 0.217 547 A C 1.933 179.621 177.584 0.174 0.000 1.153 547 A CA 0.692 52.841 52.037 0.186 0.000 0.692 547 A CB -0.481 18.646 19.000 0.212 0.000 0.799 547 A HN 0.599 nan 8.150 nan 0.000 0.458 548 L N -1.521 119.844 121.223 0.238 0.000 2.728 548 L HA 0.288 4.627 4.340 -0.001 0.000 0.238 548 L C 1.367 178.325 176.870 0.146 0.000 1.143 548 L CA 0.359 55.316 54.840 0.195 0.000 0.937 548 L CB -0.120 42.103 42.059 0.273 0.000 1.225 548 L HN 0.476 nan 8.230 nan 0.000 0.507 549 G N 1.256 110.132 108.800 0.127 0.000 2.176 549 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.252 549 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.252 549 G C -0.020 174.934 174.900 0.090 0.000 1.024 549 G CA 0.281 45.435 45.100 0.091 0.000 0.755 549 G HN 0.273 nan 8.290 nan 0.000 0.507 550 L N -1.231 120.058 121.223 0.110 0.000 2.298 550 L HA 0.616 4.955 4.340 -0.001 0.000 0.268 550 L C 0.874 177.752 176.870 0.014 0.000 1.010 550 L CA -1.095 53.797 54.840 0.086 0.000 0.812 550 L CB 0.939 43.097 42.059 0.165 0.000 1.331 550 L HN -0.081 nan 8.230 nan 0.000 0.450 551 D N -0.899 119.497 120.400 -0.005 0.000 2.380 551 D HA 0.084 4.723 4.640 -0.001 0.000 0.212 551 D C 0.113 176.356 176.300 -0.095 0.000 1.021 551 D CA 0.634 54.608 54.000 -0.043 0.000 0.884 551 D CB 0.940 41.730 40.800 -0.016 0.000 1.001 551 D HN 0.552 nan 8.370 nan 0.000 0.506 552 S N -0.949 114.696 115.700 -0.092 0.000 2.615 552 S HA 0.537 5.007 4.470 -0.001 0.000 0.269 552 S C -1.107 173.436 174.600 -0.094 0.000 1.161 552 S CA -0.951 57.166 58.200 -0.139 0.000 0.817 552 S CB 1.080 64.324 63.200 0.073 0.000 1.131 552 S HN -0.048 nan 8.310 nan 0.000 0.467 553 F N 1.300 121.324 119.950 0.123 0.000 2.450 553 F HA 0.569 5.096 4.527 -0.001 0.000 0.332 553 F C 0.620 176.464 175.800 0.072 0.000 1.093 553 F CA -1.030 57.042 58.000 0.121 0.000 1.003 553 F CB 1.570 40.623 39.000 0.088 0.000 1.151 553 F HN 0.669 nan 8.300 nan 0.000 0.474 554 K N 2.020 122.581 120.400 0.269 0.000 2.270 554 K HA 0.352 4.671 4.320 -0.001 0.000 0.276 554 K C -0.928 175.741 176.600 0.116 0.000 1.023 554 K CA -0.413 55.959 56.287 0.142 0.000 0.955 554 K CB 0.974 33.537 32.500 0.105 0.000 0.975 554 K HN 0.491 nan 8.250 nan 0.000 0.471 555 V N 5.272 125.223 119.914 0.062 0.000 2.488 555 V HA 0.054 4.174 4.120 -0.001 0.000 0.277 555 V C 0.428 176.520 176.094 -0.003 0.000 1.046 555 V CA -0.304 62.015 62.300 0.031 0.000 0.986 555 V CB 0.927 32.769 31.823 0.031 0.000 0.989 555 V HN 0.748 nan 8.190 nan 0.000 0.475 556 K N 4.066 124.437 120.400 -0.048 0.000 2.383 556 K HA 0.264 4.584 4.320 -0.001 0.000 0.286 556 K C 1.126 177.696 176.600 -0.050 0.000 1.051 556 K CA 0.453 56.695 56.287 -0.075 0.000 0.974 556 K CB 1.161 33.562 32.500 -0.165 0.000 0.968 556 K HN 0.853 nan 8.250 nan 0.000 0.475 557 Q N 2.823 122.604 119.800 -0.032 0.000 2.331 557 Q HA -0.006 4.334 4.340 -0.001 0.000 0.203 557 Q C 0.837 176.834 176.000 -0.005 0.000 0.944 557 Q CA 1.702 57.493 55.803 -0.021 0.000 0.892 557 Q CB -0.213 28.514 28.738 -0.019 0.000 0.983 557 Q HN 0.666 nan 8.270 nan 0.000 0.482 558 K N 0.084 120.485 120.400 0.002 0.000 2.535 558 K HA 0.641 4.960 4.320 -0.001 0.000 0.253 558 K C -0.631 176.006 176.600 0.061 0.000 0.953 558 K CA -0.848 55.466 56.287 0.046 0.000 0.863 558 K CB 0.314 32.837 32.500 0.038 0.000 1.111 558 K HN 0.450 nan 8.250 nan 0.000 0.431 568 A N 2.959 125.785 122.820 0.010 0.000 2.797 568 A HA 0.580 4.899 4.320 -0.001 0.000 0.287 568 A C 0.670 178.417 177.584 0.271 0.000 1.369 568 A CA 0.795 52.899 52.037 0.112 0.000 0.968 568 A CB -1.489 17.599 19.000 0.147 0.000 1.069 568 A HN 1.869 nan 8.150 nan 0.000 0.571 569 T N -2.562 112.107 114.554 0.191 0.000 2.767 569 T HA 0.580 4.929 4.350 -0.001 0.000 0.284 569 T C -0.515 174.197 174.700 0.021 0.000 0.973 569 T CA -0.620 61.555 62.100 0.125 0.000 0.996 569 T CB 0.649 69.539 68.868 0.036 0.000 0.927 569 T HN 0.198 nan 8.240 nan 0.000 0.456 570 F N 6.307 126.055 119.950 -0.338 0.000 2.438 570 F HA 0.417 4.944 4.527 -0.001 0.000 0.356 570 F C -1.916 173.519 175.800 -0.607 0.000 1.099 570 F CA -2.479 54.996 58.000 -0.875 0.000 1.185 570 F CB 1.306 39.642 39.000 -1.106 0.000 1.115 570 F HN 0.419 nan 8.300 nan 0.000 0.526 571 P HA 0.051 nan 4.420 nan 0.000 0.260 571 P C -0.688 176.409 177.300 -0.338 0.000 1.651 571 P CA 0.085 62.754 63.100 -0.719 0.000 1.139 571 P CB 0.375 31.430 31.700 -1.075 0.000 1.756 572 V N 7.064 126.896 119.914 -0.136 0.000 2.479 572 V HA 0.047 4.166 4.120 -0.001 0.000 0.281 572 V C -0.751 175.334 176.094 -0.014 0.000 1.031 572 V CA -0.790 61.433 62.300 -0.129 0.000 1.038 572 V CB 0.733 32.463 31.823 -0.154 0.000 0.981 572 V HN 0.390 nan 8.190 nan 0.000 0.478 573 P HA 0.024 nan 4.420 nan 0.000 0.241 573 P C -0.343 176.849 177.300 -0.180 0.000 1.191 573 P CA 0.822 63.832 63.100 -0.150 0.000 0.771 573 P CB 0.042 31.764 31.700 0.037 0.000 0.929 574 Y N -2.629 117.624 120.300 -0.079 0.000 2.665 574 Y HA 0.661 5.210 4.550 -0.001 0.000 0.336 574 Y C -0.216 175.534 175.900 -0.250 0.000 1.085 574 Y CA -1.860 56.044 58.100 -0.327 0.000 1.096 574 Y CB 0.001 38.108 38.460 -0.589 0.000 1.301 574 Y HN -0.381 nan 8.280 nan 0.000 0.493 575 D N 1.377 121.724 120.400 -0.088 0.000 2.339 575 D HA 0.457 5.096 4.640 -0.001 0.000 0.245 575 D C -0.694 175.536 176.300 -0.116 0.000 1.115 575 D CA 0.155 54.077 54.000 -0.130 0.000 0.917 575 D CB 1.495 42.187 40.800 -0.180 0.000 1.192 575 D HN 0.509 nan 8.370 nan 0.000 0.428 576 L N 1.757 122.844 121.223 -0.226 0.000 2.388 576 L HA 0.419 4.758 4.340 -0.001 0.000 0.264 576 L C -2.181 174.386 176.870 -0.506 0.000 0.998 576 L CA -1.790 52.769 54.840 -0.468 0.000 0.817 576 L CB 1.936 43.644 42.059 -0.585 0.000 1.338 576 L HN 0.199 nan 8.230 nan 0.000 0.414 577 P HA 0.383 nan 4.420 nan 0.000 0.276 577 P C -2.707 174.347 177.300 -0.410 0.000 1.252 577 P CA -1.534 61.065 63.100 -0.836 0.000 0.802 577 P CB -0.311 31.014 31.700 -0.625 0.000 1.035 578 P HA 0.191 nan 4.420 nan 0.000 0.271 578 P C -0.430 176.944 177.300 0.124 0.000 1.218 578 P CA -0.033 62.982 63.100 -0.142 0.000 0.780 578 P CB 0.449 32.012 31.700 -0.228 0.000 0.901 579 E N 2.268 122.582 120.200 0.190 0.000 2.146 579 E HA 0.247 4.597 4.350 -0.001 0.000 0.282 579 E C -0.586 176.208 176.600 0.325 0.000 0.989 579 E CA -0.928 55.614 56.400 0.236 0.000 0.799 579 E CB 0.472 30.230 29.700 0.098 0.000 1.088 579 E HN 0.236 nan 8.360 nan 0.000 0.397 580 L N 5.207 126.567 121.223 0.229 0.000 2.499 580 L HA 0.027 4.366 4.340 -0.001 0.000 0.281 580 L C -0.615 176.313 176.870 0.097 0.000 1.234 580 L CA 0.223 54.969 54.840 -0.156 0.000 0.839 580 L CB 0.091 42.070 42.059 -0.133 0.000 1.104 580 L HN 0.514 nan 8.230 nan 0.000 0.500 581 Y N 2.476 122.718 120.300 -0.096 0.000 2.652 581 Y HA 0.264 4.813 4.550 -0.001 0.000 0.344 581 Y C 1.093 176.993 175.900 -0.001 0.000 1.254 581 Y CA -0.031 58.071 58.100 0.004 0.000 1.480 581 Y CB -0.021 38.471 38.460 0.054 0.000 1.345 581 Y HN 0.728 nan 8.280 nan 0.000 0.617 582 G N 0.576 109.452 108.800 0.126 0.000 2.599 582 G HA2 0.282 4.241 3.960 -0.001 0.000 0.264 582 G HA3 0.282 4.241 3.960 -0.001 0.000 0.264 582 G C 0.769 175.717 174.900 0.079 0.000 1.200 582 G CA -0.013 45.129 45.100 0.069 0.000 0.896 582 G HN 0.708 nan 8.290 nan 0.000 0.536 583 S N -0.736 114.997 115.700 0.055 0.000 2.442 583 S HA -0.130 4.340 4.470 -0.001 0.000 0.236 583 S C 1.668 176.299 174.600 0.052 0.000 1.007 583 S CA 1.450 59.682 58.200 0.053 0.000 0.965 583 S CB -0.160 63.062 63.200 0.037 0.000 0.773 583 S HN 0.756 nan 8.310 nan 0.000 0.504 584 K N 0.453 120.876 120.400 0.039 0.000 2.358 584 K HA 0.264 4.583 4.320 -0.001 0.000 0.197 584 K C -0.604 176.007 176.600 0.019 0.000 1.025 584 K CA -0.317 55.989 56.287 0.032 0.000 1.104 584 K CB 0.076 32.591 32.500 0.024 0.000 0.855 584 K HN 0.155 nan 8.250 nan 0.000 0.531 585 D N 2.140 122.543 120.400 0.004 0.000 2.313 585 D HA 0.236 4.875 4.640 -0.001 0.000 0.247 585 D C -0.473 175.817 176.300 -0.017 0.000 1.094 585 D CA -0.029 53.913 54.000 -0.097 0.000 0.925 585 D CB 1.242 41.875 40.800 -0.279 0.000 1.188 585 D HN 0.089 nan 8.370 nan 0.000 0.430 586 R N 1.005 121.463 120.500 -0.070 0.000 2.725 586 R HA 0.386 4.726 4.340 -0.001 0.000 0.277 586 R C -2.456 173.929 176.300 0.141 0.000 0.987 586 R CA -1.615 54.537 56.100 0.087 0.000 0.901 586 R CB 2.460 32.818 30.300 0.096 0.000 1.207 586 R HN 0.230 nan 8.270 nan 0.000 0.463 587 P HA -0.120 nan 4.420 nan 0.000 0.268 587 P C -0.506 177.071 177.300 0.462 0.000 1.205 587 P CA -0.127 63.349 63.100 0.626 0.000 0.771 587 P CB 0.640 32.616 31.700 0.460 0.000 0.858 588 W N 5.535 127.062 121.300 0.378 0.000 2.347 588 W HA 0.157 4.816 4.660 -0.001 0.000 0.333 588 W C -1.363 175.418 176.519 0.437 0.000 1.383 588 W CA 0.304 57.793 57.345 0.240 0.000 1.283 588 W CB 0.034 29.516 29.460 0.036 0.000 1.253 588 W HN 0.267 nan 8.180 nan 0.000 0.563 589 I N 9.547 129.810 120.570 -0.510 0.000 2.447 589 I HA 0.060 4.229 4.170 -0.001 0.000 0.287 589 I C 0.710 176.567 176.117 -0.433 0.000 1.023 589 I CA -0.807 60.323 61.300 -0.284 0.000 1.083 589 I CB 1.316 39.213 38.000 -0.172 0.000 1.245 589 I HN 0.608 nan 8.210 nan 0.000 0.434 590 W N 6.627 127.774 121.300 -0.255 0.000 2.584 590 W HA -0.014 4.645 4.660 -0.001 0.000 0.264 590 W C 0.751 177.442 176.519 0.287 0.000 1.264 590 W CA 0.793 58.203 57.345 0.110 0.000 1.306 590 W CB -1.020 28.758 29.460 0.531 0.000 1.110 590 W HN 0.605 nan 8.180 nan 0.000 0.606 591 N N 1.786 120.588 118.700 0.169 0.000 2.389 591 N HA 0.153 4.892 4.740 -0.001 0.000 0.260 591 N C -0.101 175.339 175.510 -0.116 0.000 1.191 591 N CA -0.164 52.815 53.050 -0.119 0.000 0.885 591 N CB -0.989 37.362 38.487 -0.225 0.000 1.162 591 N HN 0.441 nan 8.380 nan 0.000 0.512 592 I N -4.243 116.230 120.570 -0.161 0.000 3.002 592 I HA 0.757 4.926 4.170 -0.001 0.000 0.310 592 I C -2.905 172.929 176.117 -0.472 0.000 1.087 592 I CA -2.825 58.287 61.300 -0.313 0.000 1.017 592 I CB 2.353 40.142 38.000 -0.352 0.000 1.226 592 I HN -0.307 nan 8.210 nan 0.000 0.443 593 P HA 0.320 nan 4.420 nan 0.000 0.282 593 P C -1.767 175.151 177.300 -0.636 0.000 1.249 593 P CA -0.047 62.815 63.100 -0.398 0.000 0.806 593 P CB 0.277 31.828 31.700 -0.249 0.000 0.984 594 Y N 0.759 121.050 120.300 -0.015 0.000 2.363 594 Y HA 0.333 4.882 4.550 -0.001 0.000 0.325 594 Y C 0.903 176.784 175.900 -0.031 0.000 0.984 594 Y CA -0.614 57.453 58.100 -0.055 0.000 1.248 594 Y CB 1.580 39.936 38.460 -0.173 0.000 1.116 594 Y HN 0.147 nan 8.280 nan 0.000 0.470 595 V N -1.458 118.536 119.914 0.132 0.000 3.337 595 V HA 0.323 4.442 4.120 -0.001 0.000 0.307 595 V C 1.106 177.281 176.094 0.135 0.000 1.505 595 V CA -0.259 62.112 62.300 0.118 0.000 1.072 595 V CB 0.627 32.480 31.823 0.050 0.000 0.929 595 V HN 0.375 nan 8.190 nan 0.000 0.455 596 K N 2.203 122.699 120.400 0.160 0.000 2.167 596 K HA 0.492 4.811 4.320 -0.001 0.000 0.203 596 K C 0.808 177.493 176.600 0.143 0.000 1.052 596 K CA 1.284 57.650 56.287 0.132 0.000 0.956 596 K CB 0.219 32.795 32.500 0.127 0.000 0.735 596 K HN 0.794 nan 8.250 nan 0.000 0.451 597 A N 1.308 124.250 122.820 0.202 0.000 2.549 597 A HA 0.553 4.873 4.320 -0.001 0.000 0.297 597 A C -2.824 174.921 177.584 0.268 0.000 1.061 597 A CA -1.328 50.820 52.037 0.185 0.000 0.690 597 A CB 1.787 20.869 19.000 0.137 0.000 1.287 597 A HN -0.148 nan 8.150 nan 0.000 0.402 598 P HA 0.411 nan 4.420 nan 0.000 0.279 598 P C -1.100 176.240 177.300 0.066 0.000 1.252 598 P CA -0.065 63.163 63.100 0.214 0.000 0.811 598 P CB 1.034 32.820 31.700 0.144 0.000 1.035 599 D N -0.797 119.599 120.400 -0.007 0.000 2.451 599 D HA 0.043 4.682 4.640 -0.001 0.000 0.259 599 D C 1.055 177.319 176.300 -0.060 0.000 1.201 599 D CA -0.299 53.551 54.000 -0.250 0.000 1.028 599 D CB -0.774 39.714 40.800 -0.520 0.000 1.095 599 D HN 0.357 nan 8.370 nan 0.000 0.539 600 T N -3.450 111.067 114.554 -0.062 0.000 2.946 600 T HA -0.186 4.163 4.350 -0.001 0.000 0.271 600 T C 1.106 175.749 174.700 -0.095 0.000 1.104 600 T CA 1.116 63.179 62.100 -0.062 0.000 1.114 600 T CB -0.618 68.195 68.868 -0.092 0.000 0.867 600 T HN 0.520 nan 8.240 nan 0.000 0.513 601 H N 0.410 119.470 119.070 -0.016 0.000 2.586 601 H HA 0.380 4.936 4.556 -0.001 0.000 0.273 601 H C 1.853 177.207 175.328 0.044 0.000 0.997 601 H CA 0.065 56.127 56.048 0.023 0.000 1.177 601 H CB 0.446 30.233 29.762 0.043 0.000 1.471 601 H HN 0.580 nan 8.280 nan 0.000 0.538 602 G N 1.581 110.463 108.800 0.138 0.000 2.141 602 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 602 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 602 G C -0.138 174.857 174.900 0.158 0.000 0.982 602 G CA -0.246 44.925 45.100 0.117 0.000 0.662 602 G HN 0.279 nan 8.290 nan 0.000 0.527 603 N N -0.117 118.713 118.700 0.216 0.000 2.459 603 N HA 0.781 5.520 4.740 -0.001 0.000 0.288 603 N C 0.558 176.323 175.510 0.426 0.000 1.186 603 N CA -0.358 52.857 53.050 0.274 0.000 0.917 603 N CB 0.889 39.547 38.487 0.284 0.000 1.219 603 N HN 0.089 nan 8.380 nan 0.000 0.525 604 M N -0.232 119.590 119.600 0.370 0.000 2.792 604 M HA 0.395 4.875 4.480 -0.001 0.000 0.294 604 M C -0.455 176.028 176.300 0.305 0.000 1.215 604 M CA -0.560 54.956 55.300 0.361 0.000 0.883 604 M CB 1.535 34.250 32.600 0.192 0.000 1.620 604 M HN 0.489 nan 8.290 nan 0.000 0.511 605 W N 1.584 122.771 121.300 -0.188 0.000 2.499 605 W HA 0.628 5.287 4.660 -0.001 0.000 0.320 605 W C -2.214 174.229 176.519 -0.125 0.000 1.010 605 W CA -0.521 56.721 57.345 -0.171 0.000 1.267 605 W CB 1.290 30.537 29.460 -0.355 0.000 1.316 605 W HN 0.278 nan 8.180 nan 0.000 0.431 606 V N 7.388 126.984 119.914 -0.529 0.000 2.443 606 V HA 0.202 4.321 4.120 -0.001 0.000 0.272 606 V C -1.917 173.823 176.094 -0.590 0.000 1.002 606 V CA -1.298 60.734 62.300 -0.446 0.000 0.840 606 V CB 0.997 32.674 31.823 -0.244 0.000 1.042 606 V HN 0.413 nan 8.190 nan 0.000 0.446 607 P HA 0.709 nan 4.420 nan 0.000 0.272 607 P C -0.026 177.069 177.300 -0.342 0.000 1.230 607 P CA 0.196 62.972 63.100 -0.541 0.000 0.788 607 P CB 1.022 32.462 31.700 -0.433 0.000 0.949 608 S N 0.000 115.527 115.700 -0.288 0.000 2.498 608 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 608 S CA 0.000 58.080 58.200 -0.201 0.000 1.107 608 S CB 0.000 63.096 63.200 -0.174 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517