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 1jln_1_A DATA FIRST_RESID 252 DATA SEQUENCE GSPREKVAME YLQSASRVLT RSQLRDVVAS SHLLQSEFME IPMNFVDPKE DATA SEQUENCE IDIPRHGTKN RYKTILPNPL SRVCLRPKNI TDSLSTYINA NYIRGYSGKE DATA SEQUENCE KAFIATQGPM INTVNDFWQM VWQEDSPVIV MITKLKEKNE KCVLYWPEKR DATA SEQUENCE GIYGKVEVLV TGVTECDNYT IRNLVLKQGS HTQHVKHYWY TSWPDHKTPD DATA SEQUENCE SAQPLLQLML DVEEDRLASE GRGPVVVHCS AGIGRTGCFI ATSIGCQQLK DATA SEQUENCE EEGVVDALSI VCQLRVDRGG MVQTSEQYEF VHHALCLFES RLSPETV 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 252 G HA2 0.000 nan 3.960 nan 0.000 0.244 252 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 252 G C 0.000 174.908 174.900 0.013 0.000 0.946 252 G CA 0.000 45.114 45.100 0.023 0.000 0.502 253 S N 0.403 116.102 115.700 -0.002 0.000 2.627 253 S HA 0.677 5.140 4.470 -0.012 0.000 0.283 253 S C -1.922 172.674 174.600 -0.006 0.000 1.127 253 S CA -1.062 57.129 58.200 -0.016 0.000 0.863 253 S CB 2.636 65.806 63.200 -0.050 0.000 1.121 253 S HN 0.351 nan 8.310 nan 0.000 0.479 254 P HA -0.073 nan 4.420 nan 0.000 0.215 254 P C -0.203 177.093 177.300 -0.008 0.000 1.163 254 P CA 1.230 64.327 63.100 -0.004 0.000 0.894 254 P CB 0.153 31.847 31.700 -0.009 0.000 0.791 255 R N 0.091 120.581 120.500 -0.017 0.000 2.346 255 R HA 0.130 4.463 4.340 -0.012 0.000 0.309 255 R C 0.985 177.277 176.300 -0.013 0.000 1.119 255 R CA -0.291 55.800 56.100 -0.014 0.000 1.112 255 R CB 0.534 30.822 30.300 -0.019 0.000 1.132 255 R HN 0.155 nan 8.270 nan 0.000 0.538 256 E N 2.188 122.384 120.200 -0.005 0.000 2.033 256 E HA -0.282 4.061 4.350 -0.012 0.000 0.199 256 E C 1.518 178.119 176.600 0.002 0.000 1.011 256 E CA 1.567 57.966 56.400 -0.002 0.000 0.815 256 E CB 0.120 29.822 29.700 0.003 0.000 0.755 256 E HN 0.412 nan 8.360 nan 0.000 0.451 257 K N 0.960 121.362 120.400 0.004 0.000 2.057 257 K HA -0.104 4.209 4.320 -0.012 0.000 0.207 257 K C 2.219 178.828 176.600 0.015 0.000 1.049 257 K CA 1.109 57.401 56.287 0.008 0.000 0.931 257 K CB 0.049 32.553 32.500 0.007 0.000 0.714 257 K HN -0.072 nan 8.250 nan 0.000 0.440 258 V N 1.314 121.235 119.914 0.011 0.000 2.332 258 V HA -0.261 3.852 4.120 -0.012 0.000 0.248 258 V C 2.455 178.570 176.094 0.035 0.000 1.055 258 V CA 2.060 64.372 62.300 0.020 0.000 1.038 258 V CB -0.764 31.060 31.823 0.001 0.000 0.651 258 V HN 0.503 nan 8.190 nan 0.000 0.450 259 A N -0.800 122.023 122.820 0.006 0.000 1.897 259 A HA -0.185 4.128 4.320 -0.012 0.000 0.215 259 A C 2.122 179.735 177.584 0.048 0.000 1.181 259 A CA 2.110 54.146 52.037 -0.002 0.000 0.620 259 A CB -0.478 18.493 19.000 -0.049 0.000 0.821 259 A HN 0.443 nan 8.150 nan 0.000 0.443 260 M N -0.392 119.227 119.600 0.032 0.000 2.254 260 M HA 0.001 4.474 4.480 -0.012 0.000 0.265 260 M C 1.627 177.953 176.300 0.042 0.000 1.066 260 M CA 1.260 56.580 55.300 0.032 0.000 1.123 260 M CB -0.456 32.154 32.600 0.015 0.000 1.388 260 M HN 0.352 nan 8.290 nan 0.000 0.425 261 E N -1.057 119.171 120.200 0.046 0.000 2.077 261 E HA -0.237 4.106 4.350 -0.012 0.000 0.193 261 E C 2.002 178.627 176.600 0.042 0.000 0.989 261 E CA 1.473 57.893 56.400 0.033 0.000 0.800 261 E CB -0.721 28.999 29.700 0.033 0.000 0.746 261 E HN 0.685 nan 8.360 nan 0.000 0.452 262 Y N 1.389 121.669 120.300 -0.033 0.000 2.114 262 Y HA -0.193 4.349 4.550 -0.012 0.000 0.284 262 Y C 2.349 178.226 175.900 -0.039 0.000 1.143 262 Y CA 1.524 59.601 58.100 -0.038 0.000 1.135 262 Y CB -0.356 38.073 38.460 -0.052 0.000 0.980 262 Y HN -0.068 nan 8.280 nan 0.000 0.499 263 L N 0.069 121.420 121.223 0.213 0.000 2.081 263 L HA -0.300 4.033 4.340 -0.012 0.000 0.212 263 L C 2.202 179.064 176.870 -0.013 0.000 1.080 263 L CA 1.765 56.669 54.840 0.107 0.000 0.754 263 L CB -0.549 41.557 42.059 0.080 0.000 0.893 263 L HN 0.395 nan 8.230 nan 0.000 0.433 264 Q N -1.478 118.308 119.800 -0.024 0.000 2.425 264 Q HA 0.006 4.339 4.340 -0.012 0.000 0.204 264 Q C 1.673 177.627 176.000 -0.076 0.000 0.933 264 Q CA 0.727 56.506 55.803 -0.041 0.000 0.939 264 Q CB 0.439 29.163 28.738 -0.023 0.000 1.044 264 Q HN 0.406 nan 8.270 nan 0.000 0.513 265 S N -0.275 115.346 115.700 -0.131 0.000 2.593 265 S HA 0.239 4.701 4.470 -0.012 0.000 0.235 265 S C 0.539 174.998 174.600 -0.235 0.000 1.059 265 S CA -0.217 57.891 58.200 -0.153 0.000 0.953 265 S CB 0.715 63.838 63.200 -0.129 0.000 0.897 265 S HN 0.325 nan 8.310 nan 0.000 0.507 266 A N 2.055 124.624 122.820 -0.419 0.000 2.511 266 A HA 0.600 4.913 4.320 -0.012 0.000 0.242 266 A C 0.315 177.767 177.584 -0.221 0.000 1.069 266 A CA 0.179 51.919 52.037 -0.496 0.000 0.763 266 A CB 0.175 18.594 19.000 -0.968 0.000 1.001 266 A HN 0.269 nan 8.150 nan 0.000 0.498 267 S N 1.259 116.874 115.700 -0.141 0.000 2.535 267 S HA 0.655 5.118 4.470 -0.012 0.000 0.272 267 S C -1.114 173.476 174.600 -0.018 0.000 1.149 267 S CA -0.757 57.408 58.200 -0.058 0.000 0.888 267 S CB 1.135 64.302 63.200 -0.056 0.000 1.110 267 S HN 0.743 nan 8.310 nan 0.000 0.463 268 R N 4.045 124.555 120.500 0.017 0.000 2.818 268 R HA 0.275 4.608 4.340 -0.012 0.000 0.258 268 R C -1.443 174.877 176.300 0.034 0.000 1.797 268 R CA -0.231 55.892 56.100 0.038 0.000 1.532 268 R CB 0.769 31.117 30.300 0.081 0.000 1.413 268 R HN 0.578 nan 8.270 nan 0.000 0.622 269 V N 5.097 125.021 119.914 0.017 0.000 2.485 269 V HA 0.144 4.256 4.120 -0.012 0.000 0.287 269 V C 0.735 176.839 176.094 0.016 0.000 1.022 269 V CA 0.228 62.536 62.300 0.013 0.000 1.067 269 V CB 0.863 32.690 31.823 0.007 0.000 0.967 269 V HN 0.361 nan 8.190 nan 0.000 0.479 270 L N 5.739 126.970 121.223 0.014 0.000 2.296 270 L HA 0.473 4.806 4.340 -0.012 0.000 0.286 270 L C 0.782 177.656 176.870 0.007 0.000 1.023 270 L CA -0.480 54.368 54.840 0.014 0.000 0.812 270 L CB 1.932 44.003 42.059 0.019 0.000 1.223 270 L HN 0.767 nan 8.230 nan 0.000 0.421 271 T N -0.931 113.627 114.554 0.007 0.000 2.766 271 T HA 0.211 4.554 4.350 -0.012 0.000 0.295 271 T C 1.193 175.895 174.700 0.003 0.000 1.024 271 T CA -0.468 61.635 62.100 0.005 0.000 1.018 271 T CB 1.037 69.907 68.868 0.004 0.000 1.002 271 T HN 0.545 nan 8.240 nan 0.000 0.532 272 R N 0.223 120.724 120.500 0.002 0.000 2.096 272 R HA -0.069 4.264 4.340 -0.012 0.000 0.235 272 R C 2.928 179.227 176.300 -0.002 0.000 1.127 272 R CA 1.575 57.675 56.100 -0.000 0.000 0.968 272 R CB -0.554 29.744 30.300 -0.003 0.000 0.861 272 R HN 0.657 nan 8.270 nan 0.000 0.440 273 S N 0.950 116.649 115.700 -0.001 0.000 2.355 273 S HA -0.171 4.292 4.470 -0.012 0.000 0.222 273 S C 1.853 176.453 174.600 0.001 0.000 1.031 273 S CA 1.163 59.362 58.200 -0.001 0.000 0.993 273 S CB -0.119 63.080 63.200 -0.001 0.000 0.859 273 S HN 0.382 nan 8.310 nan 0.000 0.453 274 Q N 0.332 120.134 119.800 0.004 0.000 2.124 274 Q HA -0.074 4.259 4.340 -0.012 0.000 0.202 274 Q C 2.247 178.252 176.000 0.008 0.000 0.977 274 Q CA 0.994 56.801 55.803 0.007 0.000 0.850 274 Q CB -0.368 28.377 28.738 0.011 0.000 0.901 274 Q HN 0.370 nan 8.270 nan 0.000 0.429 275 L N 1.115 122.342 121.223 0.007 0.000 2.046 275 L HA -0.193 4.139 4.340 -0.012 0.000 0.208 275 L C 2.105 178.971 176.870 -0.007 0.000 1.077 275 L CA 1.774 56.619 54.840 0.008 0.000 0.747 275 L CB -0.248 41.808 42.059 -0.005 0.000 0.896 275 L HN 0.014 nan 8.230 nan 0.000 0.432 276 R N -0.426 120.069 120.500 -0.008 0.000 2.096 276 R HA -0.140 4.192 4.340 -0.012 0.000 0.235 276 R C 1.874 178.168 176.300 -0.010 0.000 1.127 276 R CA 1.474 57.568 56.100 -0.010 0.000 0.968 276 R CB -0.561 29.736 30.300 -0.004 0.000 0.861 276 R HN 0.453 nan 8.270 nan 0.000 0.440 277 D N 0.182 120.580 120.400 -0.004 0.000 2.144 277 D HA -0.093 4.540 4.640 -0.012 0.000 0.200 277 D C 1.969 178.266 176.300 -0.005 0.000 0.978 277 D CA 0.774 54.774 54.000 -0.000 0.000 0.833 277 D CB -0.184 40.617 40.800 0.002 0.000 0.961 277 D HN -0.034 nan 8.370 nan 0.000 0.470 278 V N 1.266 121.171 119.914 -0.015 0.000 2.332 278 V HA -0.215 3.897 4.120 -0.012 0.000 0.248 278 V C 2.704 178.751 176.094 -0.079 0.000 1.055 278 V CA 1.777 64.055 62.300 -0.037 0.000 1.038 278 V CB -0.405 31.395 31.823 -0.039 0.000 0.651 278 V HN 0.195 nan 8.190 nan 0.000 0.450 279 V N -1.147 118.699 119.914 -0.114 0.000 2.548 279 V HA -0.044 4.069 4.120 -0.012 0.000 0.249 279 V C 2.423 178.487 176.094 -0.051 0.000 1.055 279 V CA 1.702 63.880 62.300 -0.202 0.000 1.065 279 V CB -1.146 30.446 31.823 -0.385 0.000 0.681 279 V HN 0.375 nan 8.190 nan 0.000 0.462 280 A N 0.257 123.079 122.820 0.004 0.000 1.978 280 A HA -0.104 4.208 4.320 -0.012 0.000 0.220 280 A C 2.114 179.769 177.584 0.119 0.000 1.170 280 A CA 1.898 53.972 52.037 0.061 0.000 0.636 280 A CB -0.643 18.382 19.000 0.041 0.000 0.810 280 A HN 0.715 nan 8.150 nan 0.000 0.448 281 S N 0.665 116.431 115.700 0.111 0.000 2.835 281 S HA 0.255 4.718 4.470 -0.012 0.000 0.194 281 S C 0.645 175.434 174.600 0.315 0.000 1.364 281 S CA 0.153 58.501 58.200 0.247 0.000 1.167 281 S CB -0.815 62.447 63.200 0.103 0.000 1.223 281 S HN 0.583 nan 8.310 nan 0.000 0.512 282 S N 2.000 117.786 115.700 0.144 0.000 3.305 282 S HA 0.123 4.585 4.470 -0.012 0.000 0.248 282 S C 0.408 174.821 174.600 -0.313 0.000 1.288 282 S CA 0.023 58.160 58.200 -0.105 0.000 1.249 282 S CB -0.657 62.477 63.200 -0.111 0.000 1.116 282 S HN 0.794 nan 8.310 nan 0.000 0.465 283 H N -0.234 118.843 119.070 0.012 0.000 2.573 283 H HA 0.380 4.928 4.556 -0.012 0.000 0.236 283 H C 1.423 176.769 175.328 0.030 0.000 0.907 283 H CA -0.172 55.891 56.048 0.025 0.000 1.058 283 H CB -0.203 29.572 29.762 0.022 0.000 1.417 283 H HN 0.287 nan 8.280 nan 0.000 0.425 284 L N 0.638 121.968 121.223 0.177 0.000 2.395 284 L HA 0.023 4.356 4.340 -0.012 0.000 0.218 284 L C 1.538 178.468 176.870 0.100 0.000 1.130 284 L CA 0.567 55.473 54.840 0.109 0.000 0.826 284 L CB -0.115 41.990 42.059 0.077 0.000 0.941 284 L HN 0.229 nan 8.230 nan 0.000 0.451 285 L N -0.633 120.635 121.223 0.075 0.000 2.156 285 L HA -0.156 4.177 4.340 -0.012 0.000 0.208 285 L C 2.727 179.726 176.870 0.216 0.000 1.095 285 L CA 0.765 55.671 54.840 0.111 0.000 0.770 285 L CB -0.375 41.649 42.059 -0.058 0.000 0.914 285 L HN 0.353 nan 8.230 nan 0.000 0.439 286 Q N 0.271 120.155 119.800 0.140 0.000 2.079 286 Q HA -0.177 4.156 4.340 -0.012 0.000 0.200 286 Q C 2.317 178.414 176.000 0.162 0.000 0.974 286 Q CA 2.139 58.031 55.803 0.148 0.000 0.840 286 Q CB 0.042 28.832 28.738 0.086 0.000 0.898 286 Q HN 0.591 nan 8.270 nan 0.000 0.430 287 S N -0.307 115.465 115.700 0.120 0.000 2.406 287 S HA -0.128 4.335 4.470 -0.012 0.000 0.228 287 S C 1.827 176.472 174.600 0.075 0.000 1.020 287 S CA 1.088 59.339 58.200 0.085 0.000 0.965 287 S CB -0.255 62.986 63.200 0.069 0.000 0.798 287 S HN 0.463 nan 8.310 nan 0.000 0.488 288 E N 0.543 120.812 120.200 0.116 0.000 2.051 288 E HA -0.163 4.179 4.350 -0.012 0.000 0.192 288 E C 1.802 178.412 176.600 0.017 0.000 0.991 288 E CA 1.123 57.592 56.400 0.116 0.000 0.799 288 E CB -0.320 29.509 29.700 0.215 0.000 0.748 288 E HN 0.540 nan 8.360 nan 0.000 0.449 289 F N 1.158 120.998 119.950 -0.183 0.000 2.095 289 F HA -0.235 4.284 4.527 -0.013 0.000 0.298 289 F C 2.077 177.721 175.800 -0.259 0.000 1.104 289 F CA 1.481 59.215 58.000 -0.443 0.000 1.232 289 F CB -0.151 38.617 39.000 -0.387 0.000 0.987 289 F HN 0.092 nan 8.300 nan 0.000 0.475 290 M N 0.085 119.592 119.600 -0.154 0.000 2.446 290 M HA -0.174 4.299 4.480 -0.012 0.000 0.263 290 M C 1.810 177.927 176.300 -0.306 0.000 1.066 290 M CA 1.278 56.445 55.300 -0.222 0.000 1.087 290 M CB -1.377 31.198 32.600 -0.042 0.000 1.406 290 M HN 0.315 nan 8.290 nan 0.000 0.459 291 E N 0.017 120.044 120.200 -0.288 0.000 2.371 291 E HA 0.088 4.430 4.350 -0.012 0.000 0.194 291 E C 0.238 176.448 176.600 -0.650 0.000 1.012 291 E CA 0.023 56.204 56.400 -0.366 0.000 0.860 291 E CB 0.200 29.787 29.700 -0.187 0.000 0.811 291 E HN 0.438 nan 8.360 nan 0.000 0.502 292 I N 2.971 123.210 120.570 -0.552 0.000 2.379 292 I HA 0.115 4.278 4.170 -0.012 0.000 0.290 292 I C -2.196 173.621 176.117 -0.501 0.000 1.063 292 I CA -2.140 58.861 61.300 -0.499 0.000 1.351 292 I CB 0.346 38.120 38.000 -0.377 0.000 1.410 292 I HN -0.261 nan 8.210 nan 0.000 0.505 293 P HA 0.073 nan 4.420 nan 0.000 0.268 293 P C 0.643 177.730 177.300 -0.355 0.000 1.205 293 P CA -0.206 62.690 63.100 -0.339 0.000 0.771 293 P CB 0.556 32.116 31.700 -0.234 0.000 0.858 294 M N 1.827 121.155 119.600 -0.453 0.000 2.229 294 M HA -0.107 4.365 4.480 -0.012 0.000 0.264 294 M C 0.601 176.539 176.300 -0.604 0.000 1.063 294 M CA 1.262 56.139 55.300 -0.705 0.000 1.114 294 M CB -1.595 30.235 32.600 -1.283 0.000 1.387 294 M HN 0.503 nan 8.290 nan 0.000 0.420 295 N N -0.027 118.446 118.700 -0.378 0.000 2.747 295 N HA -0.187 4.545 4.740 -0.012 0.000 0.249 295 N C -0.777 174.692 175.510 -0.069 0.000 1.107 295 N CA 0.205 53.151 53.050 -0.172 0.000 0.707 295 N CB -1.614 36.807 38.487 -0.109 0.000 1.054 295 N HN 0.246 nan 8.380 nan 0.000 0.555 296 F N -0.628 119.317 119.950 -0.009 0.000 2.539 296 F HA 0.183 4.704 4.527 -0.010 0.000 0.340 296 F C 1.385 177.192 175.800 0.011 0.000 1.185 296 F CA -0.715 57.288 58.000 0.004 0.000 1.333 296 F CB 0.531 39.533 39.000 0.005 0.000 1.152 296 F HN -0.234 nan 8.300 nan 0.000 0.602 297 V N 1.837 121.899 119.914 0.246 0.000 2.432 297 V HA 0.019 4.132 4.120 -0.012 0.000 0.275 297 V C -0.019 176.138 176.094 0.106 0.000 1.043 297 V CA -0.652 61.728 62.300 0.134 0.000 0.925 297 V CB 1.124 33.010 31.823 0.105 0.000 0.985 297 V HN 0.558 nan 8.190 nan 0.000 0.466 298 D N 6.978 127.426 120.400 0.081 0.000 2.358 298 D HA 0.146 4.779 4.640 -0.012 0.000 0.258 298 D C -1.595 174.738 176.300 0.055 0.000 1.223 298 D CA -1.714 52.323 54.000 0.062 0.000 0.886 298 D CB 2.054 42.883 40.800 0.048 0.000 1.120 298 D HN 0.227 nan 8.370 nan 0.000 0.482 299 P HA -0.197 nan 4.420 nan 0.000 0.218 299 P C 1.228 178.565 177.300 0.061 0.000 1.146 299 P CA 1.647 64.796 63.100 0.081 0.000 0.813 299 P CB 0.063 31.810 31.700 0.080 0.000 0.778 300 K N -0.065 120.360 120.400 0.041 0.000 2.209 300 K HA -0.163 4.149 4.320 -0.012 0.000 0.204 300 K C 1.526 178.139 176.600 0.021 0.000 1.048 300 K CA 1.266 57.570 56.287 0.029 0.000 0.940 300 K CB -0.510 32.004 32.500 0.023 0.000 0.729 300 K HN 0.170 nan 8.250 nan 0.000 0.451 301 E N 1.549 121.761 120.200 0.020 0.000 1.993 301 E HA -0.086 4.257 4.350 -0.012 0.000 0.198 301 E C 1.072 177.667 176.600 -0.008 0.000 0.999 301 E CA 0.660 57.066 56.400 0.009 0.000 0.850 301 E CB -0.256 29.453 29.700 0.014 0.000 0.796 301 E HN 0.310 nan 8.360 nan 0.000 0.482 302 I N 1.792 122.341 120.570 -0.035 0.000 2.948 302 I HA -0.167 3.996 4.170 -0.012 0.000 0.303 302 I C -0.520 175.547 176.117 -0.082 0.000 1.224 302 I CA 0.631 61.874 61.300 -0.096 0.000 1.442 302 I CB 0.365 38.222 38.000 -0.239 0.000 1.328 302 I HN 0.192 nan 8.210 nan 0.000 0.578 303 D N 7.546 127.902 120.400 -0.074 0.000 2.405 303 D HA 0.332 4.964 4.640 -0.012 0.000 0.264 303 D C -1.096 175.183 176.300 -0.034 0.000 1.240 303 D CA -0.405 53.576 54.000 -0.032 0.000 0.893 303 D CB 0.523 41.318 40.800 -0.009 0.000 1.198 303 D HN 0.457 nan 8.370 nan 0.000 0.514 304 I N 0.822 121.364 120.570 -0.046 0.000 2.542 304 I HA 0.534 4.696 4.170 -0.012 0.000 0.278 304 I C -2.777 173.352 176.117 0.019 0.000 1.069 304 I CA -2.249 59.028 61.300 -0.039 0.000 1.100 304 I CB 1.540 39.477 38.000 -0.105 0.000 1.204 304 I HN -0.048 nan 8.210 nan 0.000 0.470 305 P HA 0.063 nan 4.420 nan 0.000 0.261 305 P C -0.177 177.104 177.300 -0.031 0.000 1.165 305 P CA 0.433 63.534 63.100 0.000 0.000 0.759 305 P CB 0.254 31.951 31.700 -0.006 0.000 0.772 306 R N 0.962 121.417 120.500 -0.075 0.000 3.951 306 R HA -0.246 4.087 4.340 -0.012 0.000 0.352 306 R C 1.549 177.730 176.300 -0.198 0.000 1.178 306 R CA 1.071 57.092 56.100 -0.132 0.000 0.949 306 R CB -2.452 27.803 30.300 -0.075 0.000 1.452 306 R HN 0.796 nan 8.270 nan 0.000 0.540 307 H N -0.795 118.105 119.070 -0.284 0.000 2.457 307 H HA -0.062 4.487 4.556 -0.011 0.000 0.297 307 H C 1.846 176.995 175.328 -0.299 0.000 1.092 307 H CA 1.526 57.249 56.048 -0.541 0.000 1.309 307 H CB -0.390 28.777 29.762 -0.993 0.000 1.382 307 H HN 0.367 nan 8.280 nan 0.000 0.535 308 G N 1.331 109.708 108.800 -0.704 0.000 2.475 308 G HA2 -0.358 3.595 3.960 -0.012 0.000 0.220 308 G HA3 -0.358 3.595 3.960 -0.012 0.000 0.220 308 G C 1.928 176.722 174.900 -0.177 0.000 1.125 308 G CA 1.940 46.789 45.100 -0.418 0.000 0.755 308 G HN 0.674 nan 8.290 nan 0.000 0.565 309 T N -1.562 112.908 114.554 -0.140 0.000 2.977 309 T HA 0.040 4.383 4.350 -0.012 0.000 0.271 309 T C 1.806 176.499 174.700 -0.012 0.000 1.105 309 T CA 1.290 63.351 62.100 -0.066 0.000 1.116 309 T CB -0.090 68.749 68.868 -0.048 0.000 0.878 309 T HN 0.347 nan 8.240 nan 0.000 0.509 310 K N 0.975 121.400 120.400 0.041 0.000 2.455 310 K HA 0.243 4.556 4.320 -0.012 0.000 0.206 310 K C -0.487 176.219 176.600 0.176 0.000 1.027 310 K CA -0.364 56.006 56.287 0.138 0.000 1.113 310 K CB 0.422 33.095 32.500 0.287 0.000 0.850 310 K HN 0.249 nan 8.250 nan 0.000 0.503 311 N N 1.419 120.182 118.700 0.106 0.000 2.417 311 N HA 0.120 4.852 4.740 -0.012 0.000 0.274 311 N C 0.350 175.860 175.510 0.000 0.000 0.987 311 N CA -0.190 52.922 53.050 0.104 0.000 0.912 311 N CB 1.826 40.389 38.487 0.128 0.000 1.177 311 N HN 0.052 nan 8.380 nan 0.000 0.490 312 R N 2.036 122.524 120.500 -0.019 0.000 2.115 312 R HA -0.029 4.303 4.340 -0.012 0.000 0.230 312 R C -0.398 175.649 176.300 -0.422 0.000 1.111 312 R CA 1.362 57.347 56.100 -0.192 0.000 0.976 312 R CB 0.181 30.390 30.300 -0.152 0.000 0.870 312 R HN 0.494 nan 8.270 nan 0.000 0.445 313 Y N 0.417 120.708 120.300 -0.015 0.000 2.326 313 Y HA 0.261 4.810 4.550 -0.002 0.000 0.331 313 Y C 0.333 176.210 175.900 -0.037 0.000 0.962 313 Y CA -1.061 57.020 58.100 -0.032 0.000 1.167 313 Y CB 1.945 40.382 38.460 -0.039 0.000 1.148 313 Y HN -0.230 nan 8.280 nan 0.000 0.463 314 K N 0.332 120.755 120.400 0.039 0.000 2.211 314 K HA -0.113 4.200 4.320 -0.012 0.000 0.204 314 K C 1.505 178.106 176.600 0.001 0.000 1.047 314 K CA 1.710 57.998 56.287 0.001 0.000 0.935 314 K CB -0.389 32.089 32.500 -0.037 0.000 0.728 314 K HN 0.780 nan 8.250 nan 0.000 0.452 315 T N -1.813 112.725 114.554 -0.028 0.000 3.086 315 T HA 0.164 4.507 4.350 -0.012 0.000 0.250 315 T C 0.685 175.270 174.700 -0.191 0.000 1.074 315 T CA -0.314 61.710 62.100 -0.127 0.000 0.988 315 T CB 0.146 68.872 68.868 -0.236 0.000 0.988 315 T HN -0.178 nan 8.240 nan 0.000 0.530 316 I N 3.249 123.776 120.570 -0.070 0.000 2.307 316 I HA 0.479 4.641 4.170 -0.012 0.000 0.287 316 I C -0.274 175.892 176.117 0.081 0.000 1.054 316 I CA -1.341 59.942 61.300 -0.027 0.000 1.218 316 I CB 0.218 38.222 38.000 0.007 0.000 1.398 316 I HN 0.286 nan 8.210 nan 0.000 0.475 317 L N 7.607 128.890 121.223 0.100 0.000 2.323 317 L HA 0.617 4.950 4.340 -0.012 0.000 0.265 317 L C -2.355 174.585 176.870 0.117 0.000 1.012 317 L CA -1.921 53.004 54.840 0.142 0.000 0.820 317 L CB 2.351 44.498 42.059 0.146 0.000 1.334 317 L HN 0.290 nan 8.230 nan 0.000 0.427 318 P HA 0.131 nan 4.420 nan 0.000 0.281 318 P C -1.244 176.088 177.300 0.053 0.000 1.286 318 P CA -0.495 62.634 63.100 0.047 0.000 0.772 318 P CB 0.383 32.072 31.700 -0.019 0.000 0.862 319 N N 5.837 124.570 118.700 0.056 0.000 2.359 319 N HA -0.028 4.704 4.740 -0.012 0.000 0.261 319 N C -1.431 174.104 175.510 0.041 0.000 1.267 319 N CA -0.679 52.403 53.050 0.052 0.000 0.864 319 N CB -0.570 37.949 38.487 0.053 0.000 1.063 319 N HN 0.319 nan 8.380 nan 0.000 0.474 320 P HA -0.203 nan 4.420 nan 0.000 0.216 320 P C 1.193 178.519 177.300 0.043 0.000 1.157 320 P CA 0.948 64.068 63.100 0.034 0.000 0.880 320 P CB 0.218 31.933 31.700 0.024 0.000 0.791 321 L N -0.812 120.437 121.223 0.044 0.000 2.187 321 L HA -0.107 4.226 4.340 -0.012 0.000 0.213 321 L C 1.714 178.630 176.870 0.078 0.000 1.100 321 L CA 2.389 57.259 54.840 0.050 0.000 0.765 321 L CB -1.976 40.106 42.059 0.039 0.000 0.904 321 L HN 0.149 nan 8.230 nan 0.000 0.437 322 S N -2.213 113.540 115.700 0.090 0.000 2.749 322 S HA 0.163 4.626 4.470 -0.012 0.000 0.246 322 S C 0.743 175.414 174.600 0.117 0.000 1.023 322 S CA -0.645 57.648 58.200 0.154 0.000 1.012 322 S CB 0.274 63.554 63.200 0.134 0.000 0.942 322 S HN 0.265 nan 8.310 nan 0.000 0.531 323 R N 1.404 121.935 120.500 0.052 0.000 2.590 323 R HA 0.345 4.678 4.340 -0.012 0.000 0.274 323 R C -0.860 175.369 176.300 -0.118 0.000 1.061 323 R CA -0.163 55.908 56.100 -0.048 0.000 1.081 323 R CB 0.472 30.759 30.300 -0.021 0.000 0.984 323 R HN 0.189 nan 8.270 nan 0.000 0.448 324 V N 5.394 125.111 119.914 -0.329 0.000 2.408 324 V HA 0.131 4.244 4.120 -0.012 0.000 0.267 324 V C -0.010 175.967 176.094 -0.195 0.000 1.047 324 V CA -0.571 61.465 62.300 -0.440 0.000 0.937 324 V CB 0.731 32.182 31.823 -0.620 0.000 0.999 324 V HN 0.810 nan 8.190 nan 0.000 0.472 325 C N 6.648 125.918 119.300 -0.052 0.000 2.350 325 C HA 0.553 5.005 4.460 -0.012 0.000 0.348 325 C C 0.388 175.375 174.990 -0.004 0.000 1.260 325 C CA -0.925 58.084 59.018 -0.014 0.000 1.966 325 C CB 0.121 27.884 27.740 0.040 0.000 2.380 325 C HN 0.709 nan 8.230 nan 0.000 0.535 326 L N 3.254 124.472 121.223 -0.008 0.000 2.350 326 L HA 0.502 4.834 4.340 -0.012 0.000 0.275 326 L C 0.653 177.547 176.870 0.040 0.000 1.099 326 L CA -0.079 54.768 54.840 0.011 0.000 0.808 326 L CB 0.527 42.587 42.059 0.003 0.000 1.149 326 L HN 0.667 nan 8.230 nan 0.000 0.442 327 R N 2.476 123.009 120.500 0.055 0.000 2.835 327 R HA 0.254 4.586 4.340 -0.012 0.000 0.290 327 R C -2.435 173.906 176.300 0.068 0.000 1.410 327 R CA -1.407 54.729 56.100 0.060 0.000 1.590 327 R CB 0.536 30.873 30.300 0.062 0.000 1.288 327 R HN 0.399 nan 8.270 nan 0.000 0.637 328 P HA 0.037 nan 4.420 nan 0.000 0.271 328 P C -0.469 176.860 177.300 0.049 0.000 1.216 328 P CA -0.156 62.978 63.100 0.057 0.000 0.771 328 P CB 1.068 32.798 31.700 0.050 0.000 0.864 329 K N 2.508 122.935 120.400 0.046 0.000 2.706 329 K HA 0.015 4.327 4.320 -0.012 0.000 0.217 329 K C 0.587 177.205 176.600 0.030 0.000 1.019 329 K CA 0.224 56.535 56.287 0.040 0.000 1.181 329 K CB -0.442 32.084 32.500 0.043 0.000 0.940 329 K HN 0.525 nan 8.250 nan 0.000 0.491 330 N N -0.088 118.629 118.700 0.028 0.000 2.381 330 N HA 0.020 4.753 4.740 -0.012 0.000 0.248 330 N C -0.744 174.780 175.510 0.023 0.000 1.430 330 N CA -0.179 52.885 53.050 0.022 0.000 0.993 330 N CB 0.056 38.553 38.487 0.016 0.000 1.352 330 N HN -0.108 nan 8.380 nan 0.000 0.520 331 I N 0.611 121.198 120.570 0.029 0.000 3.002 331 I HA 0.538 4.700 4.170 -0.012 0.000 0.310 331 I C 0.914 177.049 176.117 0.030 0.000 1.087 331 I CA -0.595 60.723 61.300 0.030 0.000 1.017 331 I CB 1.562 39.584 38.000 0.036 0.000 1.226 331 I HN 0.158 nan 8.210 nan 0.000 0.443 332 T N -3.239 111.333 114.554 0.029 0.000 3.253 332 T HA 0.062 4.405 4.350 -0.012 0.000 0.299 332 T C 0.683 175.400 174.700 0.028 0.000 0.927 332 T CA -0.085 62.031 62.100 0.027 0.000 0.926 332 T CB -0.227 68.654 68.868 0.022 0.000 1.183 332 T HN 0.470 nan 8.240 nan 0.000 0.557 333 D N 1.979 122.398 120.400 0.032 0.000 2.403 333 D HA -0.058 4.574 4.640 -0.012 0.000 0.227 333 D C 1.637 177.959 176.300 0.037 0.000 0.995 333 D CA 1.357 55.376 54.000 0.032 0.000 0.928 333 D CB -0.336 40.486 40.800 0.036 0.000 0.887 333 D HN 0.374 nan 8.370 nan 0.000 0.529 334 S N -1.679 114.046 115.700 0.043 0.000 1.797 334 S HA -0.344 4.119 4.470 -0.012 0.000 0.222 334 S C 1.327 175.972 174.600 0.074 0.000 0.922 334 S CA 1.591 59.821 58.200 0.049 0.000 1.575 334 S CB -1.750 61.471 63.200 0.034 0.000 2.104 334 S HN 0.420 nan 8.310 nan 0.000 0.544 335 L N 1.564 122.829 121.223 0.069 0.000 2.456 335 L HA 0.006 4.338 4.340 -0.012 0.000 0.224 335 L C 2.108 179.058 176.870 0.132 0.000 1.148 335 L CA 1.431 56.334 54.840 0.105 0.000 0.825 335 L CB -0.406 41.694 42.059 0.068 0.000 0.937 335 L HN 0.423 nan 8.230 nan 0.000 0.450 336 S N -1.140 114.615 115.700 0.092 0.000 2.481 336 S HA -0.096 4.366 4.470 -0.012 0.000 0.231 336 S C 1.794 176.443 174.600 0.082 0.000 0.996 336 S CA 1.443 59.691 58.200 0.081 0.000 0.942 336 S CB -0.118 63.118 63.200 0.060 0.000 0.768 336 S HN 0.618 nan 8.310 nan 0.000 0.520 337 T N -1.928 112.684 114.554 0.096 0.000 3.086 337 T HA 0.221 4.564 4.350 -0.012 0.000 0.250 337 T C -0.004 174.756 174.700 0.099 0.000 1.074 337 T CA -0.366 61.782 62.100 0.082 0.000 0.988 337 T CB -0.286 68.628 68.868 0.076 0.000 0.988 337 T HN 0.296 nan 8.240 nan 0.000 0.530 338 Y N 1.157 121.464 120.300 0.011 0.000 2.330 338 Y HA 0.701 5.242 4.550 -0.016 0.000 0.336 338 Y C -0.782 175.117 175.900 -0.000 0.000 1.036 338 Y CA -2.109 55.994 58.100 0.005 0.000 1.125 338 Y CB 0.947 39.422 38.460 0.025 0.000 1.194 338 Y HN 0.259 nan 8.280 nan 0.000 0.469 339 I N 5.944 125.957 120.570 -0.929 0.000 2.775 339 I HA 0.248 4.410 4.170 -0.012 0.000 0.295 339 I C -1.422 174.171 176.117 -0.873 0.000 1.287 339 I CA -0.830 60.049 61.300 -0.702 0.000 1.029 339 I CB 1.665 39.467 38.000 -0.329 0.000 1.282 339 I HN 0.663 nan 8.210 nan 0.000 0.426 340 N N 6.319 124.704 118.700 -0.525 0.000 2.549 340 N HA 0.508 5.241 4.740 -0.012 0.000 0.267 340 N C -1.163 174.233 175.510 -0.190 0.000 1.182 340 N CA 0.309 53.201 53.050 -0.262 0.000 1.019 340 N CB 0.335 38.810 38.487 -0.020 0.000 1.380 340 N HN 0.674 nan 8.380 nan 0.000 0.505 341 A N 3.035 125.719 122.820 -0.227 0.000 2.594 341 A HA 0.599 4.911 4.320 -0.012 0.000 0.296 341 A C -1.300 176.155 177.584 -0.215 0.000 1.061 341 A CA -0.893 51.028 52.037 -0.193 0.000 0.689 341 A CB 1.079 19.934 19.000 -0.242 0.000 1.280 341 A HN 0.601 nan 8.150 nan 0.000 0.406 342 N N -0.363 118.234 118.700 -0.172 0.000 2.242 342 N HA 0.569 5.301 4.740 -0.012 0.000 0.292 342 N C -1.554 173.878 175.510 -0.131 0.000 1.125 342 N CA -0.453 52.507 53.050 -0.152 0.000 0.783 342 N CB 1.256 39.728 38.487 -0.025 0.000 1.558 342 N HN 0.603 nan 8.380 nan 0.000 0.472 343 Y N 1.027 121.335 120.300 0.015 0.000 2.359 343 Y HA 0.290 4.834 4.550 -0.010 0.000 0.330 343 Y C 0.200 176.133 175.900 0.056 0.000 1.143 343 Y CA -0.254 57.864 58.100 0.031 0.000 1.318 343 Y CB 0.611 39.080 38.460 0.014 0.000 1.234 343 Y HN 0.174 nan 8.280 nan 0.000 0.522 344 I N 4.105 124.834 120.570 0.264 0.000 2.433 344 I HA 0.354 4.517 4.170 -0.012 0.000 0.292 344 I C -0.045 176.209 176.117 0.229 0.000 1.001 344 I CA -1.159 60.269 61.300 0.212 0.000 1.119 344 I CB 1.656 39.779 38.000 0.205 0.000 1.289 344 I HN 0.603 nan 8.210 nan 0.000 0.438 345 R N 2.570 123.163 120.500 0.154 0.000 2.539 345 R HA 0.517 4.850 4.340 -0.012 0.000 0.275 345 R C 0.671 177.075 176.300 0.175 0.000 1.077 345 R CA -0.135 56.038 56.100 0.120 0.000 1.097 345 R CB 1.096 31.432 30.300 0.060 0.000 1.018 345 R HN 0.875 nan 8.270 nan 0.000 0.483 346 G N 0.791 109.689 108.800 0.163 0.000 2.782 346 G HA2 0.052 4.004 3.960 -0.012 0.000 0.201 346 G HA3 0.052 4.004 3.960 -0.012 0.000 0.201 346 G C -1.223 173.776 174.900 0.164 0.000 1.374 346 G CA -0.460 44.782 45.100 0.237 0.000 1.039 346 G HN 0.555 nan 8.290 nan 0.000 0.576 347 Y N 0.631 120.961 120.300 0.051 0.000 2.717 347 Y HA 0.211 4.753 4.550 -0.013 0.000 0.330 347 Y C 1.198 177.095 175.900 -0.005 0.000 1.217 347 Y CA 0.909 59.012 58.100 0.004 0.000 1.506 347 Y CB 0.271 38.722 38.460 -0.015 0.000 1.268 347 Y HN 0.595 nan 8.280 nan 0.000 0.561 348 S N 2.647 117.995 115.700 -0.588 0.000 3.382 348 S HA -0.214 4.249 4.470 -0.012 0.000 0.293 348 S C 0.961 175.423 174.600 -0.230 0.000 1.262 348 S CA 1.303 59.186 58.200 -0.528 0.000 0.969 348 S CB -1.993 60.797 63.200 -0.685 0.000 1.136 348 S HN 2.192 nan 8.310 nan 0.000 0.635 349 G N 0.199 108.924 108.800 -0.125 0.000 2.143 349 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.249 349 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.249 349 G C -0.105 174.768 174.900 -0.045 0.000 0.981 349 G CA 0.670 45.732 45.100 -0.063 0.000 0.665 349 G HN 0.948 nan 8.290 nan 0.000 0.528 350 K N 1.743 122.116 120.400 -0.044 0.000 2.473 350 K HA 0.153 4.465 4.320 -0.012 0.000 0.277 350 K C 0.790 177.379 176.600 -0.018 0.000 1.052 350 K CA 0.315 56.583 56.287 -0.032 0.000 1.114 350 K CB 0.307 32.798 32.500 -0.015 0.000 0.869 350 K HN 0.317 nan 8.250 nan 0.000 0.481 351 E N 4.459 124.635 120.200 -0.040 0.000 2.392 351 E HA -0.046 4.296 4.350 -0.012 0.000 0.264 351 E C -0.234 176.334 176.600 -0.054 0.000 1.024 351 E CA 0.228 56.599 56.400 -0.048 0.000 0.903 351 E CB 0.434 30.085 29.700 -0.082 0.000 0.963 351 E HN 0.569 nan 8.360 nan 0.000 0.432 352 K N 0.563 120.943 120.400 -0.034 0.000 3.156 352 K HA -0.273 4.039 4.320 -0.012 0.000 0.266 352 K C 0.722 177.315 176.600 -0.011 0.000 0.966 352 K CA 0.468 56.754 56.287 -0.002 0.000 0.719 352 K CB -1.504 30.913 32.500 -0.138 0.000 1.333 352 K HN 0.585 nan 8.250 nan 0.000 0.468 353 A N -0.096 122.716 122.820 -0.014 0.000 1.968 353 A HA 0.157 4.469 4.320 -0.012 0.000 0.217 353 A C 0.524 177.820 177.584 -0.480 0.000 1.169 353 A CA 1.004 52.896 52.037 -0.241 0.000 0.638 353 A CB 0.094 18.975 19.000 -0.198 0.000 0.812 353 A HN 0.310 nan 8.150 nan 0.000 0.446 354 F N -2.466 117.527 119.950 0.072 0.000 2.650 354 F HA 0.672 5.191 4.527 -0.013 0.000 0.320 354 F C -0.443 175.409 175.800 0.087 0.000 1.091 354 F CA -0.985 57.061 58.000 0.077 0.000 0.962 354 F CB 1.494 40.541 39.000 0.077 0.000 1.363 354 F HN -0.202 nan 8.300 nan 0.000 0.482 355 I N 1.437 122.171 120.570 0.274 0.000 2.447 355 I HA 0.599 4.761 4.170 -0.012 0.000 0.287 355 I C -0.889 175.285 176.117 0.095 0.000 1.023 355 I CA -0.790 60.574 61.300 0.107 0.000 1.083 355 I CB 1.776 39.762 38.000 -0.023 0.000 1.245 355 I HN 0.689 nan 8.210 nan 0.000 0.434 356 A N 4.451 127.302 122.820 0.051 0.000 2.292 356 A HA 0.815 5.127 4.320 -0.012 0.000 0.319 356 A C -0.309 177.279 177.584 0.008 0.000 1.206 356 A CA -0.317 51.744 52.037 0.040 0.000 0.835 356 A CB 1.382 20.398 19.000 0.027 0.000 1.164 356 A HN 0.629 nan 8.150 nan 0.000 0.505 357 T N 0.735 115.310 114.554 0.036 0.000 2.843 357 T HA 0.490 4.832 4.350 -0.012 0.000 0.302 357 T C -0.469 174.253 174.700 0.036 0.000 1.232 357 T CA -0.534 61.570 62.100 0.007 0.000 1.009 357 T CB 1.209 70.065 68.868 -0.020 0.000 1.254 357 T HN 0.908 nan 8.240 nan 0.000 0.504 358 Q N 1.159 120.957 119.800 -0.004 0.000 2.396 358 Q HA 0.590 4.923 4.340 -0.012 0.000 0.221 358 Q C 0.541 176.469 176.000 -0.120 0.000 1.025 358 Q CA -0.829 54.981 55.803 0.013 0.000 0.946 358 Q CB 0.141 28.906 28.738 0.046 0.000 1.224 358 Q HN 0.737 nan 8.270 nan 0.000 0.539 359 G N 1.482 110.245 108.800 -0.061 0.000 2.361 359 G HA2 0.340 4.293 3.960 -0.012 0.000 0.260 359 G HA3 0.340 4.293 3.960 -0.012 0.000 0.260 359 G C -2.406 172.302 174.900 -0.320 0.000 1.261 359 G CA -1.095 43.857 45.100 -0.246 0.000 0.897 359 G HN 0.439 nan 8.290 nan 0.000 0.499 360 P HA 0.020 nan 4.420 nan 0.000 0.266 360 P C 0.107 177.279 177.300 -0.214 0.000 1.193 360 P CA 0.575 63.410 63.100 -0.442 0.000 0.770 360 P CB 0.525 31.761 31.700 -0.773 0.000 0.836 361 M N 2.102 121.620 119.600 -0.136 0.000 2.654 361 M HA 0.282 4.755 4.480 -0.012 0.000 0.310 361 M C 1.441 177.714 176.300 -0.045 0.000 1.211 361 M CA -0.800 54.454 55.300 -0.077 0.000 0.947 361 M CB 0.828 33.392 32.600 -0.059 0.000 1.647 361 M HN 0.192 nan 8.290 nan 0.000 0.481 362 I N 2.324 122.881 120.570 -0.022 0.000 2.248 362 I HA -0.317 3.846 4.170 -0.012 0.000 0.248 362 I C 1.919 178.052 176.117 0.027 0.000 1.107 362 I CA 1.990 63.295 61.300 0.008 0.000 1.373 362 I CB -0.351 37.653 38.000 0.006 0.000 1.055 362 I HN 0.845 nan 8.210 nan 0.000 0.418 363 N N -0.857 117.852 118.700 0.015 0.000 2.383 363 N HA -0.036 4.696 4.740 -0.012 0.000 0.192 363 N C 1.039 176.573 175.510 0.039 0.000 1.141 363 N CA 1.090 54.159 53.050 0.031 0.000 0.851 363 N CB -0.759 37.741 38.487 0.022 0.000 0.976 363 N HN 0.568 nan 8.380 nan 0.000 0.465 364 T N -4.753 109.813 114.554 0.020 0.000 3.111 364 T HA 0.237 4.580 4.350 -0.012 0.000 0.284 364 T C 1.414 176.118 174.700 0.006 0.000 0.983 364 T CA -0.207 61.901 62.100 0.014 0.000 0.900 364 T CB -0.250 68.607 68.868 -0.018 0.000 1.132 364 T HN -0.140 nan 8.240 nan 0.000 0.531 365 V N 2.994 122.926 119.914 0.030 0.000 2.287 365 V HA -0.227 3.885 4.120 -0.012 0.000 0.248 365 V C 2.554 178.765 176.094 0.195 0.000 1.053 365 V CA 2.430 64.763 62.300 0.054 0.000 1.027 365 V CB -0.829 31.098 31.823 0.173 0.000 0.646 365 V HN 0.637 nan 8.190 nan 0.000 0.447 366 N N -0.123 118.727 118.700 0.250 0.000 2.120 366 N HA -0.192 4.541 4.740 -0.012 0.000 0.188 366 N C 1.483 177.119 175.510 0.210 0.000 1.024 366 N CA 1.418 54.647 53.050 0.298 0.000 0.852 366 N CB -0.188 38.431 38.487 0.221 0.000 1.003 366 N HN 0.522 nan 8.380 nan 0.000 0.424 367 D N 0.827 121.299 120.400 0.119 0.000 2.117 367 D HA -0.164 4.469 4.640 -0.012 0.000 0.197 367 D C 1.647 177.947 176.300 -0.001 0.000 0.987 367 D CA 0.759 54.792 54.000 0.054 0.000 0.829 367 D CB -0.463 40.350 40.800 0.021 0.000 0.961 367 D HN 0.204 nan 8.370 nan 0.000 0.460 368 F N 0.155 119.982 119.950 -0.204 0.000 2.095 368 F HA -0.201 4.323 4.527 -0.005 0.000 0.298 368 F C 2.042 177.625 175.800 -0.362 0.000 1.104 368 F CA 1.566 59.324 58.000 -0.404 0.000 1.232 368 F CB -0.459 38.115 39.000 -0.709 0.000 0.987 368 F HN -0.038 nan 8.300 nan 0.000 0.475 369 W N 0.179 121.523 121.300 0.074 0.000 2.436 369 W HA -0.129 4.520 4.660 -0.019 0.000 0.284 369 W C 2.580 179.126 176.519 0.045 0.000 1.225 369 W CA 0.834 58.209 57.345 0.051 0.000 1.271 369 W CB -0.600 28.939 29.460 0.133 0.000 1.114 369 W HN 0.108 nan 8.180 nan 0.000 0.559 370 Q N 0.836 120.767 119.800 0.218 0.000 2.124 370 Q HA -0.228 4.104 4.340 -0.012 0.000 0.202 370 Q C 2.055 178.127 176.000 0.120 0.000 0.977 370 Q CA 2.139 58.049 55.803 0.178 0.000 0.850 370 Q CB -0.630 28.174 28.738 0.110 0.000 0.901 370 Q HN 0.410 nan 8.270 nan 0.000 0.429 371 M N -1.131 118.436 119.600 -0.054 0.000 2.077 371 M HA -0.128 4.344 4.480 -0.012 0.000 0.261 371 M C 1.770 177.989 176.300 -0.134 0.000 1.070 371 M CA 1.533 56.746 55.300 -0.146 0.000 1.125 371 M CB -0.081 32.326 32.600 -0.322 0.000 1.339 371 M HN 0.160 nan 8.290 nan 0.000 0.409 372 V N 0.195 119.966 119.914 -0.239 0.000 2.324 372 V HA -0.329 3.784 4.120 -0.012 0.000 0.250 372 V C 2.118 178.259 176.094 0.078 0.000 1.060 372 V CA 2.220 64.445 62.300 -0.124 0.000 1.042 372 V CB -1.103 30.663 31.823 -0.094 0.000 0.650 372 V HN 0.766 nan 8.190 nan 0.000 0.450 373 W N 1.457 122.783 121.300 0.043 0.000 2.378 373 W HA -0.219 4.433 4.660 -0.013 0.000 0.313 373 W C 2.644 179.179 176.519 0.026 0.000 1.197 373 W CA 2.068 59.452 57.345 0.065 0.000 1.304 373 W CB -0.364 29.153 29.460 0.095 0.000 1.148 373 W HN 0.523 nan 8.180 nan 0.000 0.494 374 Q N -0.310 119.591 119.800 0.168 0.000 2.226 374 Q HA -0.176 4.156 4.340 -0.012 0.000 0.204 374 Q C 1.283 177.256 176.000 -0.046 0.000 0.975 374 Q CA 1.452 57.294 55.803 0.064 0.000 0.866 374 Q CB -0.572 28.246 28.738 0.134 0.000 0.915 374 Q HN 0.131 nan 8.270 nan 0.000 0.440 375 E N 0.946 121.120 120.200 -0.044 0.000 2.479 375 E HA -0.045 4.298 4.350 -0.012 0.000 0.193 375 E C -0.143 176.405 176.600 -0.087 0.000 1.049 375 E CA 0.473 56.853 56.400 -0.033 0.000 0.870 375 E CB 0.017 29.721 29.700 0.006 0.000 0.944 375 E HN 0.397 nan 8.360 nan 0.000 0.492 376 D N 0.997 121.294 120.400 -0.171 0.000 2.751 376 D HA -0.151 4.482 4.640 -0.012 0.000 0.233 376 D C -0.957 175.285 176.300 -0.096 0.000 1.149 376 D CA 0.417 54.298 54.000 -0.198 0.000 0.682 376 D CB -1.380 39.306 40.800 -0.190 0.000 1.068 376 D HN -0.103 nan 8.370 nan 0.000 0.429 377 S N 0.724 116.389 115.700 -0.057 0.000 2.516 377 S HA 0.200 4.663 4.470 -0.012 0.000 0.282 377 S C -0.969 173.648 174.600 0.028 0.000 1.286 377 S CA -0.407 57.786 58.200 -0.013 0.000 1.066 377 S CB 1.460 64.651 63.200 -0.015 0.000 0.884 377 S HN 0.293 nan 8.310 nan 0.000 0.491 378 P HA 0.153 nan 4.420 nan 0.000 0.245 378 P C -0.282 177.096 177.300 0.130 0.000 1.203 378 P CA 0.396 63.544 63.100 0.079 0.000 0.792 378 P CB 0.320 32.051 31.700 0.053 0.000 0.997 379 V N 0.590 120.583 119.914 0.130 0.000 2.932 379 V HA 0.386 4.498 4.120 -0.012 0.000 0.307 379 V C -0.372 175.823 176.094 0.169 0.000 1.147 379 V CA -0.701 61.709 62.300 0.184 0.000 0.951 379 V CB 2.905 34.836 31.823 0.180 0.000 1.031 379 V HN -0.170 nan 8.190 nan 0.000 0.426 380 I N 3.337 124.025 120.570 0.198 0.000 2.465 380 I HA 0.567 4.729 4.170 -0.012 0.000 0.291 380 I C -0.921 175.199 176.117 0.005 0.000 1.014 380 I CA -0.928 60.467 61.300 0.158 0.000 1.093 380 I CB 2.238 40.429 38.000 0.319 0.000 1.267 380 I HN 0.268 nan 8.210 nan 0.000 0.431 381 V N 6.943 126.798 119.914 -0.099 0.000 2.350 381 V HA 0.387 4.499 4.120 -0.012 0.000 0.285 381 V C -0.131 175.722 176.094 -0.402 0.000 1.014 381 V CA -0.464 61.655 62.300 -0.302 0.000 0.831 381 V CB 1.592 33.064 31.823 -0.585 0.000 1.000 381 V HN 0.692 nan 8.190 nan 0.000 0.433 382 M N 6.673 126.022 119.600 -0.418 0.000 2.149 382 M HA 0.579 5.052 4.480 -0.012 0.000 0.342 382 M C -0.818 175.391 176.300 -0.152 0.000 1.068 382 M CA -0.319 54.664 55.300 -0.529 0.000 0.991 382 M CB 0.899 33.233 32.600 -0.444 0.000 1.596 382 M HN 0.577 nan 8.290 nan 0.000 0.439 383 I N 4.397 124.834 120.570 -0.222 0.000 3.010 383 I HA 0.303 4.465 4.170 -0.012 0.000 0.330 383 I C -0.291 175.841 176.117 0.025 0.000 1.334 383 I CA -0.182 61.098 61.300 -0.034 0.000 0.945 383 I CB 0.519 38.376 38.000 -0.239 0.000 2.027 383 I HN 0.685 nan 8.210 nan 0.000 0.564 384 T N 0.889 115.579 114.554 0.226 0.000 2.827 384 T HA 0.343 4.686 4.350 -0.012 0.000 0.328 384 T C -1.140 173.851 174.700 0.484 0.000 1.598 384 T CA -0.664 61.577 62.100 0.235 0.000 1.043 384 T CB 1.757 70.705 68.868 0.134 0.000 1.447 384 T HN 0.221 nan 8.240 nan 0.000 0.491 385 K N 2.117 122.745 120.400 0.382 0.000 2.090 385 K HA 0.513 4.826 4.320 -0.012 0.000 0.249 385 K C 1.370 178.202 176.600 0.387 0.000 0.995 385 K CA -0.777 55.791 56.287 0.470 0.000 0.914 385 K CB 0.850 33.505 32.500 0.258 0.000 1.057 385 K HN 0.429 nan 8.250 nan 0.000 0.462 386 L N 0.508 121.973 121.223 0.404 0.000 2.131 386 L HA -0.111 4.221 4.340 -0.012 0.000 0.210 386 L C 1.028 177.992 176.870 0.156 0.000 1.092 386 L CA 1.305 56.282 54.840 0.229 0.000 0.759 386 L CB -0.245 41.917 42.059 0.173 0.000 0.903 386 L HN 0.551 nan 8.230 nan 0.000 0.435 387 K N 0.355 120.847 120.400 0.155 0.000 2.498 387 K HA 0.340 4.653 4.320 -0.012 0.000 0.254 387 K C -1.242 175.416 176.600 0.098 0.000 0.933 387 K CA -0.421 55.929 56.287 0.105 0.000 0.806 387 K CB 1.925 34.473 32.500 0.080 0.000 1.301 387 K HN -0.079 nan 8.250 nan 0.000 0.432 388 E N 3.794 124.038 120.200 0.074 0.000 3.074 388 E HA 0.105 4.448 4.350 -0.012 0.000 0.287 388 E C -0.506 176.119 176.600 0.043 0.000 1.194 388 E CA -0.528 55.901 56.400 0.048 0.000 0.836 388 E CB 1.252 30.971 29.700 0.032 0.000 1.468 388 E HN 0.713 nan 8.360 nan 0.000 0.383 389 K N 0.719 121.151 120.400 0.053 0.000 5.103 389 K HA -0.133 4.179 4.320 -0.012 0.000 0.455 389 K C -0.519 176.114 176.600 0.055 0.000 0.360 389 K CA 1.488 57.813 56.287 0.063 0.000 1.953 389 K CB -0.859 31.689 32.500 0.081 0.000 0.621 389 K HN 0.521 nan 8.250 nan 0.000 0.595 390 N N 0.755 119.487 118.700 0.054 0.000 2.509 390 N HA 0.135 4.867 4.740 -0.012 0.000 0.280 390 N C -1.084 174.455 175.510 0.048 0.000 1.306 390 N CA -0.581 52.497 53.050 0.046 0.000 0.782 390 N CB 1.550 40.064 38.487 0.045 0.000 1.493 390 N HN 0.229 nan 8.380 nan 0.000 0.498 391 E N 0.939 121.158 120.200 0.032 0.000 2.465 391 E HA -0.078 4.265 4.350 -0.012 0.000 0.260 391 E C -0.053 176.574 176.600 0.045 0.000 0.980 391 E CA 0.480 56.898 56.400 0.031 0.000 0.927 391 E CB 0.495 30.196 29.700 0.001 0.000 0.934 391 E HN 0.303 nan 8.360 nan 0.000 0.459 392 K N 2.304 122.747 120.400 0.072 0.000 2.462 392 K HA 0.155 4.468 4.320 -0.012 0.000 0.201 392 K C 0.144 176.805 176.600 0.102 0.000 1.268 392 K CA 0.063 56.414 56.287 0.107 0.000 0.933 392 K CB 0.506 33.082 32.500 0.126 0.000 1.162 392 K HN 0.515 nan 8.250 nan 0.000 0.527 393 C N -0.040 119.312 119.300 0.087 0.000 3.307 393 C HA 0.539 4.991 4.460 -0.012 0.000 0.333 393 C C -1.036 173.980 174.990 0.044 0.000 1.291 393 C CA -0.750 58.311 59.018 0.073 0.000 1.273 393 C CB 1.219 29.055 27.740 0.160 0.000 1.580 393 C HN 0.058 nan 8.230 nan 0.000 0.481 394 V N 3.831 123.753 119.914 0.013 0.000 2.716 394 V HA 0.579 4.692 4.120 -0.012 0.000 0.304 394 V C -0.166 175.907 176.094 -0.036 0.000 1.053 394 V CA -0.536 61.755 62.300 -0.015 0.000 0.984 394 V CB 1.670 33.477 31.823 -0.026 0.000 1.021 394 V HN 0.896 nan 8.190 nan 0.000 0.467 395 L N 6.965 128.076 121.223 -0.187 0.000 2.418 395 L HA 0.253 4.586 4.340 -0.012 0.000 0.274 395 L C 0.055 176.705 176.870 -0.367 0.000 1.135 395 L CA 0.587 55.104 54.840 -0.538 0.000 0.870 395 L CB 0.260 41.969 42.059 -0.583 0.000 1.154 395 L HN 0.767 nan 8.230 nan 0.000 0.462 396 Y N 2.897 122.968 120.300 -0.383 0.000 2.557 396 Y HA 0.439 4.977 4.550 -0.020 0.000 0.247 396 Y C -0.585 175.394 175.900 0.132 0.000 1.164 396 Y CA -1.352 56.678 58.100 -0.117 0.000 1.218 396 Y CB -0.939 37.380 38.460 -0.235 0.000 1.210 396 Y HN 0.531 nan 8.280 nan 0.000 0.529 397 W N 1.154 122.308 121.300 -0.242 0.000 2.882 397 W HA 0.890 5.552 4.660 0.004 0.000 0.345 397 W C -3.114 173.411 176.519 0.011 0.000 1.125 397 W CA -2.817 54.490 57.345 -0.064 0.000 1.167 397 W CB 0.635 29.938 29.460 -0.261 0.000 1.431 397 W HN -0.267 nan 8.180 nan 0.000 0.543 398 P HA 0.241 nan 4.420 nan 0.000 0.281 398 P C -0.048 177.323 177.300 0.120 0.000 1.264 398 P CA -0.136 63.017 63.100 0.089 0.000 0.824 398 P CB 2.101 33.864 31.700 0.104 0.000 1.092 399 E N 0.185 120.414 120.200 0.047 0.000 2.152 399 E HA -0.088 4.255 4.350 -0.012 0.000 0.192 399 E C 1.631 178.289 176.600 0.096 0.000 0.983 399 E CA 1.489 57.938 56.400 0.082 0.000 0.818 399 E CB 0.012 29.733 29.700 0.036 0.000 0.758 399 E HN 0.476 nan 8.360 nan 0.000 0.467 400 K N -1.765 118.674 120.400 0.066 0.000 2.770 400 K HA 0.239 4.551 4.320 -0.012 0.000 0.195 400 K C -0.070 176.552 176.600 0.037 0.000 1.515 400 K CA -0.099 56.220 56.287 0.053 0.000 1.199 400 K CB 1.131 33.650 32.500 0.032 0.000 1.681 400 K HN -0.140 nan 8.250 nan 0.000 0.586 401 R N -0.456 120.053 120.500 0.016 0.000 2.643 401 R HA 0.481 4.814 4.340 -0.012 0.000 0.269 401 R C -1.783 174.489 176.300 -0.047 0.000 1.037 401 R CA -0.553 55.540 56.100 -0.011 0.000 0.894 401 R CB 2.134 32.417 30.300 -0.028 0.000 1.238 401 R HN 0.211 nan 8.270 nan 0.000 0.459 402 G N 2.189 110.937 108.800 -0.087 0.000 2.698 402 G HA2 0.495 4.447 3.960 -0.012 0.000 0.293 402 G HA3 0.495 4.447 3.960 -0.012 0.000 0.293 402 G C -2.138 172.522 174.900 -0.401 0.000 1.437 402 G CA -0.557 44.390 45.100 -0.255 0.000 0.852 402 G HN 0.435 nan 8.290 nan 0.000 0.499 403 I N 0.187 120.380 120.570 -0.629 0.000 2.406 403 I HA 0.752 4.915 4.170 -0.012 0.000 0.290 403 I C -1.667 174.026 176.117 -0.707 0.000 0.999 403 I CA -1.662 59.353 61.300 -0.474 0.000 1.124 403 I CB 1.278 39.117 38.000 -0.269 0.000 1.289 403 I HN 0.441 nan 8.210 nan 0.000 0.441 404 Y N 6.972 127.234 120.300 -0.064 0.000 2.535 404 Y HA 0.628 5.167 4.550 -0.019 0.000 0.341 404 Y C 0.837 176.760 175.900 0.038 0.000 1.041 404 Y CA -0.122 57.997 58.100 0.031 0.000 1.307 404 Y CB 1.169 39.706 38.460 0.128 0.000 1.095 404 Y HN 0.968 nan 8.280 nan 0.000 0.534 405 G N 2.637 111.504 108.800 0.112 0.000 2.531 405 G HA2 -0.340 3.613 3.960 -0.012 0.000 0.274 405 G HA3 -0.340 3.613 3.960 -0.012 0.000 0.274 405 G C 0.717 175.620 174.900 0.004 0.000 1.159 405 G CA 0.357 45.498 45.100 0.068 0.000 0.969 405 G HN 0.667 nan 8.290 nan 0.000 0.554 406 K N 0.011 120.397 120.400 -0.023 0.000 2.446 406 K HA 0.505 4.818 4.320 -0.012 0.000 0.203 406 K C 0.144 176.636 176.600 -0.180 0.000 1.027 406 K CA 0.141 56.370 56.287 -0.096 0.000 1.166 406 K CB 0.847 33.284 32.500 -0.106 0.000 0.869 406 K HN 0.384 nan 8.250 nan 0.000 0.504 407 V N 2.080 121.927 119.914 -0.111 0.000 2.409 407 V HA 0.184 4.297 4.120 -0.012 0.000 0.291 407 V C -0.572 175.467 176.094 -0.092 0.000 1.020 407 V CA -0.795 61.410 62.300 -0.158 0.000 0.848 407 V CB 1.553 33.368 31.823 -0.013 0.000 0.990 407 V HN 0.308 nan 8.190 nan 0.000 0.430 408 E N 3.670 123.786 120.200 -0.140 0.000 2.175 408 E HA 0.585 4.927 4.350 -0.012 0.000 0.278 408 E C -1.424 175.106 176.600 -0.117 0.000 0.969 408 E CA -0.452 55.878 56.400 -0.116 0.000 0.796 408 E CB 2.115 31.750 29.700 -0.110 0.000 1.104 408 E HN 0.496 nan 8.360 nan 0.000 0.395 409 V N 6.834 126.667 119.914 -0.136 0.000 2.409 409 V HA 0.375 4.487 4.120 -0.012 0.000 0.291 409 V C -1.397 174.655 176.094 -0.070 0.000 1.020 409 V CA -0.736 61.455 62.300 -0.180 0.000 0.848 409 V CB 1.285 32.834 31.823 -0.458 0.000 0.990 409 V HN 0.632 nan 8.190 nan 0.000 0.430 410 L N 7.239 128.442 121.223 -0.034 0.000 2.313 410 L HA 0.546 4.879 4.340 -0.012 0.000 0.283 410 L C -0.195 176.693 176.870 0.031 0.000 1.013 410 L CA -0.376 54.466 54.840 0.002 0.000 0.816 410 L CB 1.971 44.033 42.059 0.005 0.000 1.236 410 L HN 0.467 nan 8.230 nan 0.000 0.419 411 V N 3.687 123.630 119.914 0.048 0.000 2.339 411 V HA 0.130 4.242 4.120 -0.012 0.000 0.261 411 V C 1.409 177.539 176.094 0.059 0.000 1.058 411 V CA -0.019 62.320 62.300 0.066 0.000 0.897 411 V CB 0.948 32.828 31.823 0.095 0.000 1.052 411 V HN 0.964 nan 8.190 nan 0.000 0.480 412 T N 1.031 115.623 114.554 0.063 0.000 3.054 412 T HA 0.322 4.665 4.350 -0.012 0.000 0.259 412 T C 0.785 175.518 174.700 0.055 0.000 1.092 412 T CA 0.581 62.718 62.100 0.060 0.000 1.121 412 T CB 0.423 69.336 68.868 0.076 0.000 0.912 412 T HN 0.835 nan 8.240 nan 0.000 0.489 413 G N -0.270 108.562 108.800 0.054 0.000 2.646 413 G HA2 0.548 4.500 3.960 -0.012 0.000 0.291 413 G HA3 0.548 4.500 3.960 -0.012 0.000 0.291 413 G C -2.158 172.768 174.900 0.044 0.000 1.445 413 G CA -0.637 44.490 45.100 0.046 0.000 0.814 413 G HN 0.261 nan 8.290 nan 0.000 0.495 414 V N 0.740 120.678 119.914 0.040 0.000 2.668 414 V HA 0.738 4.851 4.120 -0.012 0.000 0.304 414 V C -0.358 175.753 176.094 0.027 0.000 1.071 414 V CA -0.563 61.763 62.300 0.042 0.000 0.894 414 V CB 1.919 33.779 31.823 0.063 0.000 1.008 414 V HN 1.253 nan 8.190 nan 0.000 0.425 415 T N 0.392 114.956 114.554 0.017 0.000 2.841 415 T HA 0.745 5.088 4.350 -0.012 0.000 0.285 415 T C -0.649 174.044 174.700 -0.012 0.000 0.991 415 T CA -0.794 61.308 62.100 0.003 0.000 0.966 415 T CB 2.086 70.956 68.868 0.003 0.000 0.962 415 T HN 0.446 nan 8.240 nan 0.000 0.438 416 E N 1.069 121.250 120.200 -0.031 0.000 2.349 416 E HA 0.687 5.029 4.350 -0.012 0.000 0.262 416 E C -0.204 176.320 176.600 -0.127 0.000 1.088 416 E CA -0.252 56.105 56.400 -0.071 0.000 0.899 416 E CB 0.819 30.480 29.700 -0.065 0.000 1.044 416 E HN 0.896 nan 8.360 nan 0.000 0.420 417 C N 0.030 119.190 119.300 -0.233 0.000 3.175 417 C HA 0.213 4.666 4.460 -0.012 0.000 0.375 417 C C 1.380 176.140 174.990 -0.383 0.000 2.777 417 C CA -0.749 58.055 59.018 -0.357 0.000 1.221 417 C CB 0.902 28.240 27.740 -0.670 0.000 3.182 417 C HN 0.926 nan 8.230 nan 0.000 0.440 418 D N 0.799 120.926 120.400 -0.456 0.000 2.248 418 D HA -0.159 4.474 4.640 -0.012 0.000 0.245 418 D C 0.582 176.722 176.300 -0.267 0.000 1.217 418 D CA 1.802 55.634 54.000 -0.279 0.000 1.039 418 D CB -0.220 40.485 40.800 -0.159 0.000 1.615 418 D HN 0.551 nan 8.370 nan 0.000 0.568 419 N N -0.917 117.634 118.700 -0.248 0.000 2.234 419 N HA 0.081 4.813 4.740 -0.012 0.000 0.227 419 N C -1.004 174.343 175.510 -0.273 0.000 1.151 419 N CA -0.113 52.765 53.050 -0.286 0.000 0.865 419 N CB 0.885 39.141 38.487 -0.385 0.000 1.066 419 N HN 0.356 nan 8.380 nan 0.000 0.515 420 Y N -2.643 117.553 120.300 -0.174 0.000 2.597 420 Y HA 0.622 5.164 4.550 -0.014 0.000 0.340 420 Y C -0.616 175.281 175.900 -0.005 0.000 1.097 420 Y CA -1.088 56.972 58.100 -0.066 0.000 1.037 420 Y CB 0.696 39.243 38.460 0.145 0.000 1.305 420 Y HN -0.336 nan 8.280 nan 0.000 0.463 421 T N 3.297 117.971 114.554 0.200 0.000 2.841 421 T HA 0.622 4.965 4.350 -0.012 0.000 0.283 421 T C -0.627 174.185 174.700 0.186 0.000 1.000 421 T CA -0.565 61.609 62.100 0.123 0.000 0.977 421 T CB 0.933 69.855 68.868 0.090 0.000 0.979 421 T HN 0.574 nan 8.240 nan 0.000 0.446 422 I N 2.986 123.595 120.570 0.067 0.000 2.354 422 I HA 0.477 4.640 4.170 -0.012 0.000 0.292 422 I C 0.360 176.452 176.117 -0.041 0.000 0.989 422 I CA -0.759 60.481 61.300 -0.100 0.000 1.188 422 I CB 1.312 39.177 38.000 -0.224 0.000 1.342 422 I HN 0.286 nan 8.210 nan 0.000 0.457 423 R N 5.009 125.491 120.500 -0.031 0.000 2.393 423 R HA 0.370 4.702 4.340 -0.012 0.000 0.315 423 R C -0.802 175.507 176.300 0.014 0.000 0.952 423 R CA -0.814 55.287 56.100 0.002 0.000 0.842 423 R CB 1.350 31.625 30.300 -0.042 0.000 1.163 423 R HN 0.561 nan 8.270 nan 0.000 0.450 424 N N 4.501 123.218 118.700 0.030 0.000 2.458 424 N HA 0.222 4.955 4.740 -0.012 0.000 0.270 424 N C -0.492 175.072 175.510 0.091 0.000 1.102 424 N CA 0.127 53.215 53.050 0.064 0.000 0.967 424 N CB 1.368 39.895 38.487 0.066 0.000 1.078 424 N HN 0.295 nan 8.380 nan 0.000 0.471 425 L N 1.256 122.555 121.223 0.126 0.000 2.341 425 L HA 0.628 4.960 4.340 -0.012 0.000 0.267 425 L C -0.322 176.619 176.870 0.118 0.000 1.009 425 L CA -1.096 53.816 54.840 0.120 0.000 0.819 425 L CB 2.135 44.287 42.059 0.155 0.000 1.323 425 L HN 0.049 nan 8.230 nan 0.000 0.425 426 V N 3.122 123.073 119.914 0.061 0.000 2.482 426 V HA 0.395 4.508 4.120 -0.012 0.000 0.295 426 V C -0.531 175.576 176.094 0.021 0.000 1.026 426 V CA -0.390 61.907 62.300 -0.004 0.000 0.856 426 V CB 1.956 33.763 31.823 -0.028 0.000 1.001 426 V HN 0.386 nan 8.190 nan 0.000 0.424 427 L N 4.952 126.228 121.223 0.088 0.000 2.322 427 L HA 0.657 4.989 4.340 -0.012 0.000 0.279 427 L C -0.077 176.957 176.870 0.274 0.000 1.036 427 L CA 0.115 55.066 54.840 0.186 0.000 0.807 427 L CB 1.445 43.744 42.059 0.399 0.000 1.226 427 L HN 0.568 nan 8.230 nan 0.000 0.433 428 K N 2.145 122.604 120.400 0.098 0.000 2.464 428 K HA 0.527 4.839 4.320 -0.012 0.000 0.253 428 K C -1.481 174.952 176.600 -0.278 0.000 0.933 428 K CA -0.619 55.679 56.287 0.018 0.000 0.801 428 K CB 1.537 34.038 32.500 0.000 0.000 1.271 428 K HN 0.571 nan 8.250 nan 0.000 0.430 429 Q N 2.430 122.034 119.800 -0.327 0.000 2.589 429 Q HA 0.246 4.579 4.340 -0.012 0.000 0.245 429 Q C -0.038 175.895 176.000 -0.112 0.000 0.931 429 Q CA 0.019 55.582 55.803 -0.400 0.000 0.730 429 Q CB 1.784 30.017 28.738 -0.842 0.000 1.315 429 Q HN 1.044 nan 8.270 nan 0.000 0.469 430 G N 1.650 110.390 108.800 -0.100 0.000 2.565 430 G HA2 -0.353 3.599 3.960 -0.012 0.000 0.295 430 G HA3 -0.353 3.599 3.960 -0.012 0.000 0.295 430 G C 0.532 175.372 174.900 -0.101 0.000 1.165 430 G CA 0.426 45.480 45.100 -0.077 0.000 0.977 430 G HN 0.503 nan 8.290 nan 0.000 0.546 431 S N 1.939 117.512 115.700 -0.212 0.000 2.710 431 S HA 0.302 4.765 4.470 -0.012 0.000 0.224 431 S C 0.271 174.613 174.600 -0.429 0.000 0.948 431 S CA 0.235 58.247 58.200 -0.313 0.000 0.949 431 S CB -0.192 62.790 63.200 -0.364 0.000 0.778 431 S HN 0.606 nan 8.310 nan 0.000 0.498 432 H N 0.441 119.591 119.070 0.133 0.000 2.622 432 H HA 0.565 5.113 4.556 -0.013 0.000 0.363 432 H C -0.204 175.303 175.328 0.299 0.000 1.151 432 H CA -0.296 55.895 56.048 0.240 0.000 1.184 432 H CB 1.790 31.796 29.762 0.406 0.000 1.643 432 H HN 0.034 nan 8.280 nan 0.000 0.531 433 T N 1.129 115.897 114.554 0.357 0.000 2.906 433 T HA 0.393 4.735 4.350 -0.012 0.000 0.295 433 T C -1.186 173.560 174.700 0.077 0.000 1.061 433 T CA -0.654 61.569 62.100 0.204 0.000 1.000 433 T CB 1.828 70.714 68.868 0.030 0.000 1.103 433 T HN 0.620 nan 8.240 nan 0.000 0.486 434 Q N 2.050 121.855 119.800 0.008 0.000 2.271 434 Q HA 0.349 4.682 4.340 -0.012 0.000 0.268 434 Q C -1.570 174.364 176.000 -0.111 0.000 1.021 434 Q CA -0.661 55.084 55.803 -0.098 0.000 0.802 434 Q CB 1.207 29.819 28.738 -0.210 0.000 1.282 434 Q HN 0.807 nan 8.270 nan 0.000 0.431 435 H N 0.480 119.588 119.070 0.063 0.000 2.525 435 H HA 0.558 5.107 4.556 -0.012 0.000 0.339 435 H C -0.725 174.660 175.328 0.096 0.000 1.109 435 H CA -0.212 55.885 56.048 0.082 0.000 1.352 435 H CB 1.256 31.056 29.762 0.063 0.000 1.461 435 H HN 0.201 nan 8.280 nan 0.000 0.533 436 V N 3.147 123.203 119.914 0.237 0.000 2.733 436 V HA 0.242 4.355 4.120 -0.012 0.000 0.306 436 V C -0.527 175.693 176.094 0.211 0.000 1.084 436 V CA -1.105 61.331 62.300 0.225 0.000 0.905 436 V CB 2.024 34.016 31.823 0.281 0.000 1.010 436 V HN 0.699 nan 8.190 nan 0.000 0.424 437 K N 3.310 123.825 120.400 0.191 0.000 2.213 437 K HA 0.456 4.768 4.320 -0.012 0.000 0.270 437 K C -0.796 175.896 176.600 0.153 0.000 1.002 437 K CA -0.675 55.683 56.287 0.117 0.000 0.868 437 K CB 1.135 33.688 32.500 0.088 0.000 1.093 437 K HN 0.761 nan 8.250 nan 0.000 0.454 438 H N 3.810 122.863 119.070 -0.030 0.000 2.541 438 H HA 0.181 4.729 4.556 -0.013 0.000 0.316 438 H C -1.337 173.926 175.328 -0.109 0.000 1.043 438 H CA -0.499 55.540 56.048 -0.016 0.000 1.232 438 H CB 0.426 30.123 29.762 -0.108 0.000 1.406 438 H HN 0.497 nan 8.280 nan 0.000 0.469 439 Y N 4.585 124.712 120.300 -0.288 0.000 2.335 439 Y HA 0.103 4.645 4.550 -0.013 0.000 0.339 439 Y C -0.429 175.381 175.900 -0.150 0.000 0.987 439 Y CA -0.681 57.348 58.100 -0.118 0.000 1.140 439 Y CB 0.906 39.266 38.460 -0.166 0.000 1.173 439 Y HN 0.549 nan 8.280 nan 0.000 0.486 440 W N 6.801 128.107 121.300 0.010 0.000 2.336 440 W HA 0.307 4.958 4.660 -0.014 0.000 0.315 440 W C -1.787 174.849 176.519 0.195 0.000 1.016 440 W CA -2.128 55.234 57.345 0.029 0.000 1.318 440 W CB 0.260 29.759 29.460 0.065 0.000 1.247 440 W HN 0.506 nan 8.180 nan 0.000 0.414 441 Y N 6.119 126.617 120.300 0.329 0.000 2.425 441 Y HA 0.231 4.772 4.550 -0.014 0.000 0.347 441 Y C 1.476 177.453 175.900 0.128 0.000 0.976 441 Y CA 0.713 58.936 58.100 0.206 0.000 1.190 441 Y CB 1.055 39.604 38.460 0.149 0.000 1.136 441 Y HN 0.431 nan 8.280 nan 0.000 0.517 442 T N -1.615 112.840 114.554 -0.165 0.000 3.001 442 T HA -0.008 4.335 4.350 -0.012 0.000 0.251 442 T C 1.381 176.037 174.700 -0.073 0.000 1.040 442 T CA 0.513 62.512 62.100 -0.168 0.000 0.985 442 T CB -0.137 68.431 68.868 -0.499 0.000 1.011 442 T HN 0.535 nan 8.240 nan 0.000 0.509 443 S N -0.358 115.215 115.700 -0.211 0.000 2.593 443 S HA 0.102 4.565 4.470 -0.012 0.000 0.217 443 S C 0.441 175.122 174.600 0.136 0.000 0.966 443 S CA -0.946 57.194 58.200 -0.099 0.000 0.914 443 S CB -0.710 62.353 63.200 -0.228 0.000 0.776 443 S HN 0.591 nan 8.310 nan 0.000 0.523 444 W N 4.131 125.552 121.300 0.201 0.000 2.347 444 W HA 0.255 4.909 4.660 -0.010 0.000 0.333 444 W C -2.895 173.641 176.519 0.028 0.000 1.383 444 W CA -2.091 55.361 57.345 0.179 0.000 1.283 444 W CB 0.017 29.581 29.460 0.174 0.000 1.253 444 W HN 0.147 nan 8.180 nan 0.000 0.563 445 P HA -0.080 nan 4.420 nan 0.000 0.267 445 P C 0.629 178.013 177.300 0.140 0.000 1.200 445 P CA 0.460 63.614 63.100 0.090 0.000 0.772 445 P CB 0.778 32.465 31.700 -0.021 0.000 0.855 446 D N 0.649 121.015 120.400 -0.058 0.000 2.219 446 D HA -0.126 4.506 4.640 -0.012 0.000 0.205 446 D C 0.528 176.556 176.300 -0.454 0.000 0.970 446 D CA 1.770 55.586 54.000 -0.308 0.000 0.851 446 D CB -0.147 40.296 40.800 -0.595 0.000 0.943 446 D HN 0.630 nan 8.370 nan 0.000 0.488 447 H N -0.767 118.357 119.070 0.090 0.000 2.567 447 H HA 0.295 4.844 4.556 -0.012 0.000 0.267 447 H C -0.034 175.327 175.328 0.055 0.000 1.148 447 H CA -0.366 55.722 56.048 0.067 0.000 1.031 447 H CB 0.466 30.254 29.762 0.042 0.000 1.691 447 H HN 0.041 nan 8.280 nan 0.000 0.588 448 K N -1.443 119.034 120.400 0.127 0.000 2.809 448 K HA 0.288 4.600 4.320 -0.012 0.000 0.293 448 K C -0.923 175.667 176.600 -0.016 0.000 1.061 448 K CA -0.928 55.394 56.287 0.059 0.000 0.837 448 K CB 0.799 33.306 32.500 0.013 0.000 1.524 448 K HN 0.002 nan 8.250 nan 0.000 0.370 449 T N -1.191 113.267 114.554 -0.159 0.000 2.828 449 T HA 0.377 4.720 4.350 -0.012 0.000 0.290 449 T C -2.423 171.793 174.700 -0.806 0.000 1.019 449 T CA -1.441 60.305 62.100 -0.589 0.000 1.031 449 T CB 0.553 69.083 68.868 -0.563 0.000 1.001 449 T HN 0.329 nan 8.240 nan 0.000 0.531 450 P HA 0.098 nan 4.420 nan 0.000 0.265 450 P C 0.406 177.492 177.300 -0.357 0.000 1.187 450 P CA -0.052 62.594 63.100 -0.757 0.000 0.766 450 P CB 0.361 31.601 31.700 -0.767 0.000 0.820 451 D N -0.089 120.196 120.400 -0.192 0.000 2.144 451 D HA -0.067 4.565 4.640 -0.012 0.000 0.200 451 D C 0.655 176.931 176.300 -0.040 0.000 0.978 451 D CA 1.583 55.520 54.000 -0.105 0.000 0.833 451 D CB 0.181 40.936 40.800 -0.076 0.000 0.961 451 D HN 0.269 nan 8.370 nan 0.000 0.470 452 S N -1.184 114.516 115.700 -0.000 0.000 2.500 452 S HA 0.544 5.007 4.470 -0.012 0.000 0.301 452 S C 0.209 174.900 174.600 0.151 0.000 1.092 452 S CA -0.547 57.689 58.200 0.060 0.000 1.030 452 S CB 1.900 65.123 63.200 0.039 0.000 1.031 452 S HN 0.030 nan 8.310 nan 0.000 0.483 453 A N 3.865 126.782 122.820 0.162 0.000 2.251 453 A HA 0.112 4.425 4.320 -0.012 0.000 0.209 453 A C 1.845 179.510 177.584 0.135 0.000 1.187 453 A CA 0.187 52.321 52.037 0.161 0.000 0.823 453 A CB -0.344 18.606 19.000 -0.083 0.000 0.846 453 A HN 0.829 nan 8.150 nan 0.000 0.486 454 Q N 0.850 120.724 119.800 0.125 0.000 2.061 454 Q HA -0.140 4.192 4.340 -0.012 0.000 0.204 454 Q C -0.908 175.206 176.000 0.189 0.000 0.984 454 Q CA 2.281 58.160 55.803 0.126 0.000 0.846 454 Q CB -1.110 27.682 28.738 0.091 0.000 0.902 454 Q HN 0.446 nan 8.270 nan 0.000 0.421 455 P HA -0.133 nan 4.420 nan 0.000 0.216 455 P C 1.564 179.154 177.300 0.484 0.000 1.153 455 P CA 0.886 64.210 63.100 0.373 0.000 0.848 455 P CB -0.204 31.714 31.700 0.363 0.000 0.787 456 L N -0.943 120.520 121.223 0.400 0.000 2.046 456 L HA -0.120 4.212 4.340 -0.012 0.000 0.208 456 L C 2.165 179.149 176.870 0.188 0.000 1.077 456 L CA 1.728 56.726 54.840 0.263 0.000 0.747 456 L CB -1.193 40.994 42.059 0.213 0.000 0.896 456 L HN -0.121 nan 8.230 nan 0.000 0.432 457 L N -1.144 120.170 121.223 0.150 0.000 2.201 457 L HA -0.204 4.129 4.340 -0.012 0.000 0.212 457 L C 2.529 179.487 176.870 0.146 0.000 1.105 457 L CA 1.123 56.030 54.840 0.112 0.000 0.775 457 L CB -0.472 41.664 42.059 0.129 0.000 0.913 457 L HN 0.475 nan 8.230 nan 0.000 0.440 458 Q N 0.204 120.128 119.800 0.207 0.000 2.049 458 Q HA -0.227 4.105 4.340 -0.012 0.000 0.198 458 Q C 2.275 178.405 176.000 0.216 0.000 0.971 458 Q CA 1.314 57.265 55.803 0.248 0.000 0.833 458 Q CB -0.003 28.944 28.738 0.348 0.000 0.896 458 Q HN 0.363 nan 8.270 nan 0.000 0.434 459 L N 0.647 121.948 121.223 0.129 0.000 2.012 459 L HA -0.203 4.130 4.340 -0.012 0.000 0.210 459 L C 2.318 179.155 176.870 -0.055 0.000 1.073 459 L CA 1.973 56.671 54.840 -0.237 0.000 0.748 459 L CB -0.595 41.277 42.059 -0.312 0.000 0.891 459 L HN 0.387 nan 8.230 nan 0.000 0.431 460 M N -1.510 118.151 119.600 0.103 0.000 2.082 460 M HA -0.247 4.225 4.480 -0.012 0.000 0.258 460 M C 1.994 178.298 176.300 0.007 0.000 1.069 460 M CA 1.894 57.217 55.300 0.039 0.000 1.102 460 M CB -0.141 32.390 32.600 -0.114 0.000 1.336 460 M HN 0.316 nan 8.290 nan 0.000 0.404 461 L N 0.552 121.802 121.223 0.045 0.000 2.083 461 L HA -0.214 4.119 4.340 -0.012 0.000 0.209 461 L C 2.056 178.965 176.870 0.064 0.000 1.083 461 L CA 1.788 56.666 54.840 0.064 0.000 0.752 461 L CB -1.873 40.248 42.059 0.104 0.000 0.899 461 L HN 0.313 nan 8.230 nan 0.000 0.433 462 D N -0.586 119.858 120.400 0.073 0.000 2.097 462 D HA -0.138 4.495 4.640 -0.012 0.000 0.195 462 D C 2.392 178.714 176.300 0.035 0.000 0.989 462 D CA 1.013 55.080 54.000 0.111 0.000 0.827 462 D CB -0.073 40.857 40.800 0.216 0.000 0.966 462 D HN 0.101 nan 8.370 nan 0.000 0.456 463 V N 1.436 121.276 119.914 -0.123 0.000 2.407 463 V HA -0.170 3.942 4.120 -0.012 0.000 0.248 463 V C 2.356 178.458 176.094 0.014 0.000 1.055 463 V CA 1.360 63.604 62.300 -0.093 0.000 1.049 463 V CB -0.309 31.475 31.823 -0.065 0.000 0.662 463 V HN 0.113 nan 8.190 nan 0.000 0.455 464 E N 0.121 120.330 120.200 0.015 0.000 2.077 464 E HA -0.222 4.121 4.350 -0.012 0.000 0.193 464 E C 2.237 178.849 176.600 0.021 0.000 0.989 464 E CA 1.186 57.591 56.400 0.008 0.000 0.800 464 E CB -0.194 29.502 29.700 -0.006 0.000 0.746 464 E HN 0.674 nan 8.360 nan 0.000 0.452 465 E N 0.403 120.629 120.200 0.043 0.000 2.110 465 E HA -0.167 4.176 4.350 -0.012 0.000 0.193 465 E C 1.584 178.216 176.600 0.054 0.000 0.988 465 E CA 0.911 57.342 56.400 0.051 0.000 0.804 465 E CB 0.095 29.838 29.700 0.071 0.000 0.745 465 E HN 0.204 nan 8.360 nan 0.000 0.458 466 D N 0.229 120.673 120.400 0.074 0.000 2.097 466 D HA -0.133 4.500 4.640 -0.012 0.000 0.195 466 D C 1.971 178.295 176.300 0.040 0.000 0.989 466 D CA 0.968 55.017 54.000 0.081 0.000 0.827 466 D CB -0.152 40.727 40.800 0.131 0.000 0.966 466 D HN 0.114 nan 8.370 nan 0.000 0.456 467 R N 0.179 120.689 120.500 0.016 0.000 2.081 467 R HA -0.045 4.287 4.340 -0.012 0.000 0.235 467 R C 2.276 178.566 176.300 -0.017 0.000 1.131 467 R CA 0.491 56.579 56.100 -0.021 0.000 0.960 467 R CB -0.222 30.042 30.300 -0.060 0.000 0.856 467 R HN 0.156 nan 8.270 nan 0.000 0.436 468 L N 0.259 121.480 121.223 -0.004 0.000 2.127 468 L HA -0.110 4.222 4.340 -0.012 0.000 0.211 468 L C 2.052 178.923 176.870 0.002 0.000 1.089 468 L CA 1.649 56.488 54.840 -0.002 0.000 0.757 468 L CB -1.035 41.028 42.059 0.006 0.000 0.899 468 L HN 0.223 nan 8.230 nan 0.000 0.434 469 A N -2.064 120.761 122.820 0.009 0.000 2.308 469 A HA 0.131 4.444 4.320 -0.012 0.000 0.217 469 A C 1.514 179.101 177.584 0.004 0.000 1.216 469 A CA 0.190 52.232 52.037 0.009 0.000 0.864 469 A CB -0.055 18.955 19.000 0.017 0.000 0.902 469 A HN 0.288 nan 8.150 nan 0.000 0.499 470 S N 0.925 116.624 115.700 -0.001 0.000 2.624 470 S HA 0.169 4.632 4.470 -0.012 0.000 0.246 470 S C -0.311 174.278 174.600 -0.020 0.000 1.072 470 S CA -0.501 57.696 58.200 -0.005 0.000 1.045 470 S CB 0.021 63.221 63.200 0.000 0.000 0.851 470 S HN 0.636 nan 8.310 nan 0.000 0.480 471 E N 0.821 121.009 120.200 -0.019 0.000 2.414 471 E HA 0.362 4.705 4.350 -0.012 0.000 0.263 471 E C 1.219 177.802 176.600 -0.027 0.000 1.000 471 E CA 0.562 56.946 56.400 -0.026 0.000 0.914 471 E CB 0.344 30.032 29.700 -0.020 0.000 0.948 471 E HN 0.426 nan 8.360 nan 0.000 0.444 472 G N 2.890 111.669 108.800 -0.036 0.000 2.234 472 G HA2 -0.276 3.676 3.960 -0.012 0.000 0.235 472 G HA3 -0.276 3.676 3.960 -0.012 0.000 0.235 472 G C 0.415 175.288 174.900 -0.046 0.000 0.997 472 G CA -0.096 44.981 45.100 -0.038 0.000 0.623 472 G HN 0.456 nan 8.290 nan 0.000 0.514 473 R N 0.464 120.937 120.500 -0.045 0.000 2.527 473 R HA 0.583 4.916 4.340 -0.012 0.000 0.243 473 R C 1.242 177.506 176.300 -0.059 0.000 1.206 473 R CA -0.155 55.914 56.100 -0.052 0.000 1.134 473 R CB 0.275 30.553 30.300 -0.037 0.000 1.347 473 R HN 0.257 nan 8.270 nan 0.000 0.580 474 G N 0.812 109.576 108.800 -0.059 0.000 2.535 474 G HA2 0.291 4.243 3.960 -0.012 0.000 0.282 474 G HA3 0.291 4.243 3.960 -0.012 0.000 0.282 474 G C -2.244 172.625 174.900 -0.051 0.000 1.350 474 G CA -0.987 44.082 45.100 -0.051 0.000 1.039 474 G HN 0.338 nan 8.290 nan 0.000 0.509 475 P HA 0.178 nan 4.420 nan 0.000 0.272 475 P C -0.251 177.031 177.300 -0.031 0.000 1.223 475 P CA -0.240 62.833 63.100 -0.046 0.000 0.784 475 P CB 1.243 32.976 31.700 0.054 0.000 0.923 476 V N 3.204 123.071 119.914 -0.078 0.000 2.555 476 V HA 0.033 4.145 4.120 -0.012 0.000 0.286 476 V C 0.782 176.972 176.094 0.160 0.000 1.044 476 V CA -0.214 62.109 62.300 0.038 0.000 1.026 476 V CB 1.170 33.020 31.823 0.045 0.000 0.981 476 V HN 0.266 nan 8.190 nan 0.000 0.480 477 V N 6.416 126.404 119.914 0.123 0.000 2.465 477 V HA 0.395 4.507 4.120 -0.012 0.000 0.279 477 V C -0.008 176.173 176.094 0.145 0.000 1.045 477 V CA -0.166 62.205 62.300 0.117 0.000 0.938 477 V CB 1.663 33.509 31.823 0.038 0.000 0.986 477 V HN 0.621 nan 8.190 nan 0.000 0.467 478 V N 5.367 125.365 119.914 0.141 0.000 2.638 478 V HA 0.657 4.769 4.120 -0.012 0.000 0.306 478 V C -0.699 175.444 176.094 0.082 0.000 1.052 478 V CA -0.654 61.671 62.300 0.042 0.000 0.885 478 V CB 1.878 33.724 31.823 0.039 0.000 0.999 478 V HN 1.186 nan 8.190 nan 0.000 0.424 479 H N 1.919 120.959 119.070 -0.051 0.000 3.037 479 H HA 0.847 5.396 4.556 -0.012 0.000 0.355 479 H C -0.252 175.034 175.328 -0.070 0.000 1.263 479 H CA -0.176 55.843 56.048 -0.049 0.000 1.129 479 H CB 1.475 31.215 29.762 -0.037 0.000 1.861 479 H HN 0.764 nan 8.280 nan 0.000 0.546 480 C N -0.140 119.192 119.300 0.052 0.000 4.104 480 C HA 0.638 5.090 4.460 -0.012 0.000 0.150 480 C C 1.777 176.859 174.990 0.154 0.000 3.163 480 C CA 0.396 59.402 59.018 -0.020 0.000 1.743 480 C CB 0.896 28.539 27.740 -0.162 0.000 3.735 480 C HN 0.795 nan 8.230 nan 0.000 0.447 481 S N 0.299 116.042 115.700 0.072 0.000 2.433 481 S HA 0.307 4.770 4.470 -0.012 0.000 0.216 481 S C 1.885 176.614 174.600 0.215 0.000 1.031 481 S CA 1.097 59.399 58.200 0.170 0.000 0.931 481 S CB -0.690 62.624 63.200 0.191 0.000 0.875 481 S HN 1.044 nan 8.310 nan 0.000 0.553 482 A N -0.187 122.650 122.820 0.028 0.000 2.169 482 A HA 0.474 4.786 4.320 -0.012 0.000 0.212 482 A C 1.523 179.114 177.584 0.011 0.000 1.153 482 A CA 0.976 52.989 52.037 -0.039 0.000 0.756 482 A CB -0.915 17.784 19.000 -0.501 0.000 0.813 482 A HN 1.385 nan 8.150 nan 0.000 0.471 483 G N -0.325 108.479 108.800 0.008 0.000 2.176 483 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.252 483 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.252 483 G C 0.622 175.523 174.900 0.002 0.000 1.024 483 G CA 0.843 45.955 45.100 0.021 0.000 0.755 483 G HN 1.317 nan 8.290 nan 0.000 0.507 484 I N -4.964 115.592 120.570 -0.024 0.000 4.738 484 I HA 0.437 4.599 4.170 -0.012 0.000 0.315 484 I C 1.894 178.007 176.117 -0.006 0.000 1.214 484 I CA 0.742 62.044 61.300 0.004 0.000 1.337 484 I CB -0.386 37.642 38.000 0.047 0.000 1.433 484 I HN 0.068 nan 8.210 nan 0.000 0.472 485 G N 1.944 110.710 108.800 -0.056 0.000 2.654 485 G HA2 -0.014 3.939 3.960 -0.012 0.000 0.215 485 G HA3 -0.014 3.939 3.960 -0.012 0.000 0.215 485 G C 1.585 176.420 174.900 -0.109 0.000 1.310 485 G CA 0.553 45.618 45.100 -0.059 0.000 0.866 485 G HN 0.184 nan 8.290 nan 0.000 0.558 486 R N -0.254 120.056 120.500 -0.317 0.000 2.096 486 R HA -0.032 4.300 4.340 -0.012 0.000 0.235 486 R C 2.853 179.037 176.300 -0.193 0.000 1.127 486 R CA 1.666 57.455 56.100 -0.519 0.000 0.968 486 R CB -0.711 28.988 30.300 -1.003 0.000 0.861 486 R HN 0.303 nan 8.270 nan 0.000 0.440 487 T N -0.067 114.400 114.554 -0.146 0.000 2.684 487 T HA -0.140 4.203 4.350 -0.012 0.000 0.267 487 T C 1.902 176.599 174.700 -0.005 0.000 1.036 487 T CA 1.627 63.692 62.100 -0.058 0.000 1.148 487 T CB -0.529 68.313 68.868 -0.044 0.000 0.863 487 T HN 0.566 nan 8.240 nan 0.000 0.436 488 G N 0.007 108.804 108.800 -0.005 0.000 2.422 488 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.218 488 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.218 488 G C 1.902 176.821 174.900 0.031 0.000 1.146 488 G CA 0.994 46.099 45.100 0.009 0.000 0.769 488 G HN 0.536 nan 8.290 nan 0.000 0.547 489 C N -0.295 119.065 119.300 0.101 0.000 2.429 489 C HA 0.023 4.476 4.460 -0.012 0.000 0.277 489 C C 2.398 177.448 174.990 0.100 0.000 1.262 489 C CA 0.674 59.799 59.018 0.179 0.000 1.733 489 C CB -1.130 26.875 27.740 0.443 0.000 2.010 489 C HN 0.478 nan 8.230 nan 0.000 0.483 490 F N 1.545 121.476 119.950 -0.032 0.000 2.102 490 F HA -0.070 4.451 4.527 -0.010 0.000 0.298 490 F C 2.079 177.744 175.800 -0.225 0.000 1.105 490 F CA 1.574 59.508 58.000 -0.110 0.000 1.239 490 F CB -0.406 38.506 39.000 -0.147 0.000 0.991 490 F HN 0.152 nan 8.300 nan 0.000 0.474 491 I N 0.030 120.398 120.570 -0.337 0.000 2.202 491 I HA -0.244 3.919 4.170 -0.012 0.000 0.242 491 I C 2.687 178.535 176.117 -0.448 0.000 1.091 491 I CA 1.095 62.007 61.300 -0.647 0.000 1.368 491 I CB -0.973 36.620 38.000 -0.678 0.000 1.058 491 I HN 0.211 nan 8.210 nan 0.000 0.410 492 A N 0.473 123.137 122.820 -0.261 0.000 1.908 492 A HA -0.211 4.101 4.320 -0.012 0.000 0.218 492 A C 2.382 179.810 177.584 -0.259 0.000 1.181 492 A CA 2.504 54.427 52.037 -0.189 0.000 0.627 492 A CB -1.106 17.840 19.000 -0.092 0.000 0.818 492 A HN 0.384 nan 8.150 nan 0.000 0.445 493 T N 0.025 114.395 114.554 -0.308 0.000 2.746 493 T HA -0.103 4.240 4.350 -0.012 0.000 0.267 493 T C 2.267 176.702 174.700 -0.440 0.000 1.039 493 T CA 1.662 63.544 62.100 -0.364 0.000 1.142 493 T CB -0.310 68.351 68.868 -0.344 0.000 0.866 493 T HN 0.504 nan 8.240 nan 0.000 0.444 494 S N 1.147 116.535 115.700 -0.521 0.000 2.368 494 S HA -0.002 4.461 4.470 -0.012 0.000 0.225 494 S C 2.049 176.461 174.600 -0.313 0.000 1.030 494 S CA 0.949 58.873 58.200 -0.460 0.000 0.999 494 S CB -0.396 62.528 63.200 -0.460 0.000 0.844 494 S HN 0.421 nan 8.310 nan 0.000 0.459 495 I N 1.281 121.713 120.570 -0.230 0.000 2.252 495 I HA -0.102 4.061 4.170 -0.012 0.000 0.245 495 I C 2.683 178.683 176.117 -0.194 0.000 1.102 495 I CA 1.167 62.399 61.300 -0.114 0.000 1.385 495 I CB -0.766 37.227 38.000 -0.012 0.000 1.064 495 I HN 0.371 nan 8.210 nan 0.000 0.414 496 G N -0.244 108.412 108.800 -0.240 0.000 2.422 496 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.218 496 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.218 496 G C 1.670 176.351 174.900 -0.364 0.000 1.140 496 G CA 0.659 45.607 45.100 -0.253 0.000 0.775 496 G HN 0.392 nan 8.290 nan 0.000 0.545 497 C N -0.134 118.841 119.300 -0.543 0.000 2.435 497 C HA 0.011 4.463 4.460 -0.012 0.000 0.279 497 C C 2.751 177.323 174.990 -0.697 0.000 1.321 497 C CA 1.091 59.542 59.018 -0.944 0.000 1.752 497 C CB -0.644 26.213 27.740 -1.473 0.000 1.959 497 C HN 0.644 nan 8.230 nan 0.000 0.500 498 Q N 0.502 119.972 119.800 -0.549 0.000 2.123 498 Q HA -0.227 4.106 4.340 -0.012 0.000 0.199 498 Q C 2.287 177.907 176.000 -0.633 0.000 0.966 498 Q CA 1.478 56.949 55.803 -0.554 0.000 0.845 498 Q CB -0.243 28.108 28.738 -0.645 0.000 0.907 498 Q HN 0.746 nan 8.270 nan 0.000 0.439 499 Q N 0.032 119.483 119.800 -0.581 0.000 2.084 499 Q HA -0.156 4.177 4.340 -0.012 0.000 0.202 499 Q C 2.080 178.001 176.000 -0.131 0.000 0.978 499 Q CA 1.238 56.859 55.803 -0.302 0.000 0.844 499 Q CB -0.036 28.690 28.738 -0.021 0.000 0.898 499 Q HN 0.483 nan 8.270 nan 0.000 0.426 500 L N 0.489 121.645 121.223 -0.112 0.000 2.046 500 L HA -0.202 4.131 4.340 -0.012 0.000 0.208 500 L C 2.541 179.451 176.870 0.067 0.000 1.077 500 L CA 1.272 56.121 54.840 0.015 0.000 0.747 500 L CB -0.324 41.803 42.059 0.113 0.000 0.896 500 L HN 0.141 nan 8.230 nan 0.000 0.432 501 K N 0.379 120.829 120.400 0.084 0.000 2.097 501 K HA -0.145 4.168 4.320 -0.012 0.000 0.205 501 K C 1.861 178.469 176.600 0.012 0.000 1.050 501 K CA 1.472 57.819 56.287 0.101 0.000 0.938 501 K CB 0.037 32.624 32.500 0.145 0.000 0.718 501 K HN 0.335 nan 8.250 nan 0.000 0.442 502 E N -0.508 119.665 120.200 -0.045 0.000 2.190 502 E HA -0.042 4.300 4.350 -0.012 0.000 0.191 502 E C 1.269 177.884 176.600 0.025 0.000 0.978 502 E CA 0.825 57.217 56.400 -0.013 0.000 0.839 502 E CB 0.251 29.938 29.700 -0.023 0.000 0.787 502 E HN 0.412 nan 8.360 nan 0.000 0.473 503 E N -0.611 119.605 120.200 0.026 0.000 2.465 503 E HA 0.132 4.475 4.350 -0.012 0.000 0.209 503 E C 0.906 177.521 176.600 0.025 0.000 0.951 503 E CA 0.329 56.754 56.400 0.041 0.000 0.997 503 E CB 1.220 30.962 29.700 0.069 0.000 1.025 503 E HN 0.274 nan 8.360 nan 0.000 0.500 504 G N 1.662 110.474 108.800 0.020 0.000 2.162 504 G HA2 -0.288 3.665 3.960 -0.012 0.000 0.260 504 G HA3 -0.288 3.665 3.960 -0.012 0.000 0.260 504 G C 0.327 175.235 174.900 0.014 0.000 0.976 504 G CA 0.587 45.697 45.100 0.016 0.000 0.655 504 G HN 0.386 nan 8.290 nan 0.000 0.533 505 V N -3.948 115.974 119.914 0.014 0.000 3.182 505 V HA 0.950 5.062 4.120 -0.012 0.000 0.308 505 V C -0.463 175.630 176.094 -0.001 0.000 1.240 505 V CA -0.618 61.687 62.300 0.008 0.000 1.063 505 V CB 2.183 34.013 31.823 0.012 0.000 1.076 505 V HN 1.473 nan 8.190 nan 0.000 0.446 506 V N 0.543 120.450 119.914 -0.012 0.000 2.777 506 V HA 0.621 4.733 4.120 -0.012 0.000 0.306 506 V C -1.853 174.223 176.094 -0.029 0.000 1.112 506 V CA -0.075 62.204 62.300 -0.035 0.000 0.917 506 V CB 1.937 33.708 31.823 -0.087 0.000 1.018 506 V HN 1.179 nan 8.190 nan 0.000 0.426 507 D N 5.052 125.441 120.400 -0.019 0.000 2.485 507 D HA 0.537 5.169 4.640 -0.012 0.000 0.256 507 D C 0.821 177.110 176.300 -0.018 0.000 1.141 507 D CA 0.393 54.391 54.000 -0.004 0.000 0.942 507 D CB 1.539 42.344 40.800 0.008 0.000 1.003 507 D HN 0.703 nan 8.370 nan 0.000 0.507 508 A N 3.082 125.865 122.820 -0.061 0.000 1.930 508 A HA -0.148 4.165 4.320 -0.012 0.000 0.217 508 A C 1.894 179.523 177.584 0.075 0.000 1.175 508 A CA 0.753 52.721 52.037 -0.115 0.000 0.627 508 A CB -0.286 18.437 19.000 -0.462 0.000 0.815 508 A HN 0.528 nan 8.150 nan 0.000 0.443 509 L N -0.113 121.210 121.223 0.165 0.000 2.017 509 L HA -0.107 4.225 4.340 -0.012 0.000 0.208 509 L C 2.578 179.528 176.870 0.132 0.000 1.073 509 L CA 2.684 57.674 54.840 0.250 0.000 0.745 509 L CB -0.910 41.274 42.059 0.208 0.000 0.894 509 L HN 0.341 nan 8.230 nan 0.000 0.432 510 S N -0.768 114.968 115.700 0.059 0.000 2.368 510 S HA -0.161 4.302 4.470 -0.012 0.000 0.225 510 S C 2.080 176.699 174.600 0.031 0.000 1.030 510 S CA 1.571 59.783 58.200 0.019 0.000 0.999 510 S CB -0.471 62.727 63.200 -0.004 0.000 0.844 510 S HN 0.482 nan 8.310 nan 0.000 0.459 511 I N 1.010 121.601 120.570 0.035 0.000 2.163 511 I HA -0.151 4.012 4.170 -0.012 0.000 0.243 511 I C 2.303 178.449 176.117 0.048 0.000 1.085 511 I CA 1.165 62.481 61.300 0.027 0.000 1.347 511 I CB -0.383 37.613 38.000 -0.007 0.000 1.044 511 I HN 0.200 nan 8.210 nan 0.000 0.408 512 V N -0.161 119.815 119.914 0.103 0.000 2.427 512 V HA -0.298 3.815 4.120 -0.012 0.000 0.248 512 V C 2.531 178.677 176.094 0.087 0.000 1.051 512 V CA 1.635 64.019 62.300 0.139 0.000 1.048 512 V CB -0.548 31.460 31.823 0.309 0.000 0.666 512 V HN 0.578 nan 8.190 nan 0.000 0.456 513 C N -0.596 118.752 119.300 0.080 0.000 2.429 513 C HA -0.154 4.298 4.460 -0.012 0.000 0.277 513 C C 2.870 177.878 174.990 0.030 0.000 1.262 513 C CA 0.706 59.756 59.018 0.054 0.000 1.733 513 C CB -0.947 26.820 27.740 0.045 0.000 2.010 513 C HN 0.543 nan 8.230 nan 0.000 0.483 514 Q N 0.423 120.238 119.800 0.025 0.000 2.167 514 Q HA -0.004 4.328 4.340 -0.012 0.000 0.202 514 Q C 2.193 178.207 176.000 0.023 0.000 0.970 514 Q CA 1.189 57.002 55.803 0.018 0.000 0.855 514 Q CB -0.530 28.216 28.738 0.013 0.000 0.911 514 Q HN 0.684 nan 8.270 nan 0.000 0.438 515 L N 0.231 121.469 121.223 0.026 0.000 2.046 515 L HA -0.159 4.173 4.340 -0.012 0.000 0.208 515 L C 2.448 179.330 176.870 0.019 0.000 1.077 515 L CA 0.936 55.790 54.840 0.023 0.000 0.747 515 L CB -0.361 41.709 42.059 0.018 0.000 0.896 515 L HN 0.126 nan 8.230 nan 0.000 0.432 516 R N -0.146 120.360 120.500 0.009 0.000 2.096 516 R HA -0.103 4.229 4.340 -0.012 0.000 0.235 516 R C 2.209 178.503 176.300 -0.010 0.000 1.127 516 R CA 1.042 57.130 56.100 -0.021 0.000 0.968 516 R CB -0.882 29.384 30.300 -0.057 0.000 0.861 516 R HN 0.263 nan 8.270 nan 0.000 0.440 517 V N 1.703 121.619 119.914 0.005 0.000 2.343 517 V HA -0.211 3.901 4.120 -0.012 0.000 0.247 517 V C 1.609 177.719 176.094 0.025 0.000 1.051 517 V CA 1.958 64.266 62.300 0.012 0.000 1.036 517 V CB -0.390 31.442 31.823 0.015 0.000 0.654 517 V HN 0.191 nan 8.190 nan 0.000 0.451 518 D N -0.537 119.883 120.400 0.034 0.000 2.194 518 D HA 0.007 4.639 4.640 -0.012 0.000 0.204 518 D C 1.323 177.652 176.300 0.050 0.000 0.964 518 D CA 0.860 54.891 54.000 0.052 0.000 0.846 518 D CB 0.140 40.980 40.800 0.065 0.000 0.962 518 D HN 0.341 nan 8.370 nan 0.000 0.490 519 R N 0.001 120.526 120.500 0.041 0.000 2.518 519 R HA 0.409 4.741 4.340 -0.012 0.000 0.287 519 R C -0.470 175.861 176.300 0.052 0.000 1.135 519 R CA -0.419 55.711 56.100 0.049 0.000 0.967 519 R CB 1.297 31.624 30.300 0.045 0.000 1.212 519 R HN -0.031 nan 8.270 nan 0.000 0.422 520 G N 1.252 110.100 108.800 0.081 0.000 2.272 520 G HA2 0.340 4.292 3.960 -0.012 0.000 0.247 520 G HA3 0.340 4.292 3.960 -0.012 0.000 0.247 520 G C 1.033 176.007 174.900 0.123 0.000 1.272 520 G CA 0.748 45.892 45.100 0.073 0.000 0.921 520 G HN 1.116 nan 8.290 nan 0.000 0.495 521 G N 1.881 110.626 108.800 -0.091 0.000 2.195 521 G HA2 -0.265 3.687 3.960 -0.012 0.000 0.246 521 G HA3 -0.265 3.687 3.960 -0.012 0.000 0.246 521 G C 0.702 175.642 174.900 0.066 0.000 0.984 521 G CA 0.222 45.331 45.100 0.016 0.000 0.633 521 G HN 0.683 nan 8.290 nan 0.000 0.525 522 M N 0.910 120.538 119.600 0.046 0.000 2.290 522 M HA 0.274 4.747 4.480 -0.012 0.000 0.356 522 M C 1.352 177.716 176.300 0.106 0.000 1.448 522 M CA 0.957 56.293 55.300 0.060 0.000 0.993 522 M CB 0.056 32.678 32.600 0.037 0.000 1.934 522 M HN 0.880 nan 8.290 nan 0.000 0.461 523 V N 3.629 123.621 119.914 0.130 0.000 4.660 523 V HA -0.229 3.884 4.120 -0.012 0.000 0.398 523 V C 0.933 177.197 176.094 0.283 0.000 0.675 523 V CA 0.933 63.361 62.300 0.213 0.000 1.614 523 V CB -1.452 30.551 31.823 0.300 0.000 1.958 523 V HN 1.033 nan 8.190 nan 0.000 0.477 524 Q N 2.717 122.640 119.800 0.206 0.000 2.354 524 Q HA 0.099 4.432 4.340 -0.012 0.000 0.203 524 Q C 1.014 177.197 176.000 0.304 0.000 0.933 524 Q CA 1.687 57.635 55.803 0.241 0.000 0.901 524 Q CB 0.495 29.314 28.738 0.135 0.000 1.007 524 Q HN 1.137 nan 8.270 nan 0.000 0.495 525 T N -3.505 111.105 114.554 0.094 0.000 2.916 525 T HA 0.447 4.790 4.350 -0.012 0.000 0.292 525 T C 0.888 175.116 174.700 -0.786 0.000 1.064 525 T CA -0.196 61.831 62.100 -0.121 0.000 1.011 525 T CB 1.282 70.130 68.868 -0.034 0.000 1.152 525 T HN 0.097 nan 8.240 nan 0.000 0.510 526 S N 0.523 115.697 115.700 -0.877 0.000 2.402 526 S HA -0.129 4.333 4.470 -0.012 0.000 0.229 526 S C 1.476 175.878 174.600 -0.331 0.000 1.021 526 S CA 1.026 58.664 58.200 -0.937 0.000 0.974 526 S CB -0.705 62.292 63.200 -0.338 0.000 0.800 526 S HN 0.767 nan 8.310 nan 0.000 0.484 527 E N 1.784 121.889 120.200 -0.158 0.000 2.110 527 E HA -0.074 4.269 4.350 -0.012 0.000 0.193 527 E C 2.306 178.958 176.600 0.087 0.000 0.988 527 E CA 1.342 57.739 56.400 -0.006 0.000 0.804 527 E CB -0.464 29.248 29.700 0.020 0.000 0.745 527 E HN 0.701 nan 8.360 nan 0.000 0.458 528 Q N -0.976 118.864 119.800 0.067 0.000 2.079 528 Q HA -0.166 4.167 4.340 -0.012 0.000 0.200 528 Q C 1.811 177.969 176.000 0.263 0.000 0.974 528 Q CA 1.231 57.169 55.803 0.225 0.000 0.840 528 Q CB -0.233 28.616 28.738 0.185 0.000 0.898 528 Q HN 0.332 nan 8.270 nan 0.000 0.430 529 Y N 1.783 122.046 120.300 -0.062 0.000 2.181 529 Y HA -0.234 4.308 4.550 -0.013 0.000 0.288 529 Y C 1.789 177.793 175.900 0.173 0.000 1.146 529 Y CA 1.698 59.826 58.100 0.047 0.000 1.164 529 Y CB 0.056 38.452 38.460 -0.106 0.000 0.982 529 Y HN 0.117 nan 8.280 nan 0.000 0.515 530 E N -1.155 119.137 120.200 0.153 0.000 2.077 530 E HA -0.231 4.112 4.350 -0.012 0.000 0.193 530 E C 2.021 178.763 176.600 0.237 0.000 0.989 530 E CA 1.236 57.693 56.400 0.095 0.000 0.800 530 E CB -0.519 29.256 29.700 0.125 0.000 0.746 530 E HN 0.476 nan 8.360 nan 0.000 0.452 531 F N 1.504 121.544 119.950 0.151 0.000 2.126 531 F HA -0.218 4.303 4.527 -0.011 0.000 0.299 531 F C 2.116 177.973 175.800 0.096 0.000 1.096 531 F CA 0.961 59.047 58.000 0.143 0.000 1.255 531 F CB -0.381 38.663 39.000 0.073 0.000 0.997 531 F HN -0.215 nan 8.300 nan 0.000 0.479 532 V N 0.140 120.022 119.914 -0.054 0.000 2.287 532 V HA -0.367 3.745 4.120 -0.012 0.000 0.248 532 V C 2.341 178.244 176.094 -0.318 0.000 1.053 532 V CA 2.544 64.698 62.300 -0.243 0.000 1.027 532 V CB -0.969 30.762 31.823 -0.155 0.000 0.646 532 V HN 0.380 nan 8.190 nan 0.000 0.447 533 H N -1.228 117.653 119.070 -0.316 0.000 2.353 533 H HA -0.111 4.437 4.556 -0.013 0.000 0.300 533 H C 2.374 177.512 175.328 -0.318 0.000 1.090 533 H CA 1.797 57.648 56.048 -0.328 0.000 1.327 533 H CB -0.267 29.273 29.762 -0.371 0.000 1.383 533 H HN 0.483 nan 8.280 nan 0.000 0.508 534 H N -0.325 118.681 119.070 -0.108 0.000 2.387 534 H HA -0.014 4.534 4.556 -0.012 0.000 0.299 534 H C 2.326 177.520 175.328 -0.223 0.000 1.090 534 H CA 1.202 57.172 56.048 -0.131 0.000 1.332 534 H CB -0.291 29.417 29.762 -0.090 0.000 1.386 534 H HN 0.458 nan 8.280 nan 0.000 0.516 535 A N 1.005 123.634 122.820 -0.319 0.000 1.898 535 A HA -0.089 4.223 4.320 -0.012 0.000 0.216 535 A C 2.709 180.194 177.584 -0.165 0.000 1.181 535 A CA 0.850 52.689 52.037 -0.330 0.000 0.620 535 A CB -0.783 17.884 19.000 -0.554 0.000 0.819 535 A HN 0.263 nan 8.150 nan 0.000 0.442 536 L N -0.951 120.155 121.223 -0.194 0.000 2.083 536 L HA -0.240 4.092 4.340 -0.012 0.000 0.209 536 L C 2.693 179.557 176.870 -0.011 0.000 1.083 536 L CA 1.165 55.931 54.840 -0.124 0.000 0.752 536 L CB -0.670 41.263 42.059 -0.210 0.000 0.899 536 L HN 0.478 nan 8.230 nan 0.000 0.433 537 C N -0.561 118.713 119.300 -0.042 0.000 2.425 537 C HA -0.154 4.298 4.460 -0.012 0.000 0.277 537 C C 2.710 177.711 174.990 0.018 0.000 1.280 537 C CA 0.479 59.492 59.018 -0.009 0.000 1.744 537 C CB -0.647 27.081 27.740 -0.020 0.000 1.989 537 C HN 0.465 nan 8.230 nan 0.000 0.491 538 L N 0.062 121.301 121.223 0.025 0.000 2.056 538 L HA -0.052 4.281 4.340 -0.012 0.000 0.207 538 L C 2.061 178.953 176.870 0.038 0.000 1.078 538 L CA 1.840 56.697 54.840 0.029 0.000 0.749 538 L CB -1.138 40.940 42.059 0.031 0.000 0.901 538 L HN 0.365 nan 8.230 nan 0.000 0.433 539 F N 0.409 120.315 119.950 -0.074 0.000 2.102 539 F HA -0.202 4.318 4.527 -0.012 0.000 0.298 539 F C 2.571 178.333 175.800 -0.063 0.000 1.105 539 F CA 2.019 59.975 58.000 -0.073 0.000 1.239 539 F CB -0.312 38.627 39.000 -0.101 0.000 0.991 539 F HN 0.244 nan 8.300 nan 0.000 0.474 540 E N 0.489 120.712 120.200 0.038 0.000 2.110 540 E HA -0.224 4.118 4.350 -0.012 0.000 0.193 540 E C 2.275 178.809 176.600 -0.111 0.000 0.988 540 E CA 1.517 57.893 56.400 -0.041 0.000 0.804 540 E CB -0.442 29.269 29.700 0.018 0.000 0.745 540 E HN 0.517 nan 8.360 nan 0.000 0.458 541 S N 0.155 115.806 115.700 -0.083 0.000 2.440 541 S HA -0.124 4.339 4.470 -0.012 0.000 0.238 541 S C 1.829 176.361 174.600 -0.114 0.000 1.010 541 S CA 0.914 59.069 58.200 -0.076 0.000 0.972 541 S CB -0.311 62.863 63.200 -0.044 0.000 0.774 541 S HN 0.249 nan 8.310 nan 0.000 0.501 542 R N 0.084 120.468 120.500 -0.193 0.000 2.312 542 R HA 0.419 4.752 4.340 -0.012 0.000 0.205 542 R C 0.107 176.254 176.300 -0.255 0.000 0.904 542 R CA -0.164 55.804 56.100 -0.219 0.000 1.052 542 R CB -0.080 30.061 30.300 -0.266 0.000 1.014 542 R HN 0.383 nan 8.270 nan 0.000 0.503 543 L N 1.458 122.517 121.223 -0.274 0.000 2.453 543 L HA 0.118 4.451 4.340 -0.012 0.000 0.261 543 L C 0.718 177.511 176.870 -0.128 0.000 1.179 543 L CA -0.390 54.317 54.840 -0.222 0.000 0.813 543 L CB 0.858 42.803 42.059 -0.190 0.000 1.110 543 L HN 0.131 nan 8.230 nan 0.000 0.466 544 S N 0.825 116.467 115.700 -0.097 0.000 2.573 544 S HA 0.237 4.700 4.470 -0.012 0.000 0.277 544 S C -2.279 172.289 174.600 -0.052 0.000 1.346 544 S CA -1.234 56.927 58.200 -0.064 0.000 1.034 544 S CB -0.101 63.069 63.200 -0.049 0.000 0.879 544 S HN 0.359 nan 8.310 nan 0.000 0.528 545 P HA 0.156 nan 4.420 nan 0.000 0.268 545 P C 0.369 177.654 177.300 -0.025 0.000 1.208 545 P CA -0.210 62.871 63.100 -0.032 0.000 0.777 545 P CB 0.384 32.068 31.700 -0.026 0.000 0.875 546 E N -0.520 119.668 120.200 -0.021 0.000 2.276 546 E HA -0.004 4.339 4.350 -0.012 0.000 0.193 546 E C -0.017 176.576 176.600 -0.012 0.000 0.983 546 E CA 0.445 56.836 56.400 -0.015 0.000 0.861 546 E CB 0.059 29.752 29.700 -0.013 0.000 0.817 546 E HN 0.472 nan 8.360 nan 0.000 0.485 547 T N 2.453 117.000 114.554 -0.013 0.000 2.871 547 T HA 0.091 4.434 4.350 -0.012 0.000 0.296 547 T C 0.325 175.019 174.700 -0.010 0.000 0.998 547 T CA -0.190 61.903 62.100 -0.010 0.000 1.162 547 T CB 0.607 69.469 68.868 -0.010 0.000 0.947 547 T HN -0.019 nan 8.240 nan 0.000 0.536 548 V N 0.000 119.909 119.914 -0.008 0.000 2.409 548 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 548 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 548 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 548 V HN 0.000 nan 8.190 nan 0.000 0.556