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 1moq_1_A DATA FIRST_RESID 243 DATA SEQUENCE GDKGIYRHYM QKEIYEQPNA IKNTLTGRIS HGQVDLSELG PNADELLSKV DATA SEQUENCE EHIQILACGT SYNSGMVSRY WFESLAGIPC DVEIASEFRY RKSAVRRNSL DATA SEQUENCE MITLSQSGET ADTLAGLRLS KELGYLGSLA ICNVPGSSLV RESDLALMTN DATA SEQUENCE AGTEIGVAST KAFTTQLTVL LMLVAKLSRL KGLDASIEHD IVHGLQALPS DATA SEQUENCE RIEQMLSQDK RIEALAEDFS DKHHALFLGR GDQYPIALEG ALKLKEISYI DATA SEQUENCE HAEAYAAGEL KHGPLALIDA DMPVIVVAPN NELLEKLKSN IEEVRARGGQ DATA SEQUENCE LYVFADQDAG FVSSDNMHII EMPHVEEVIA PIFYTVPLQL LAYHVALIKG DATA SEQUENCE TDVDQPRNLA KSVTVE 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 243 G HA2 0.000 nan 3.960 nan 0.000 0.244 243 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 243 G C 0.000 175.073 174.900 0.289 0.000 0.946 243 G CA 0.000 45.215 45.100 0.192 0.000 0.502 244 D N -0.489 120.030 120.400 0.199 0.000 2.233 244 D HA 0.450 5.105 4.640 0.025 0.000 0.240 244 D C 1.038 177.384 176.300 0.076 0.000 1.074 244 D CA -0.495 53.574 54.000 0.115 0.000 0.838 244 D CB 1.755 42.596 40.800 0.068 0.000 1.124 244 D HN 0.302 nan 8.370 nan 0.000 0.475 245 K N 2.064 122.427 120.400 -0.062 0.000 2.365 245 K HA 0.158 4.493 4.320 0.025 0.000 0.197 245 K C 1.355 177.974 176.600 0.032 0.000 1.042 245 K CA 0.414 56.633 56.287 -0.113 0.000 0.987 245 K CB 0.044 32.361 32.500 -0.304 0.000 0.779 245 K HN 0.700 nan 8.250 nan 0.000 0.484 246 G N 2.326 111.117 108.800 -0.016 0.000 2.596 246 G HA2 -0.383 3.593 3.960 0.025 0.000 0.304 246 G HA3 -0.383 3.593 3.960 0.025 0.000 0.304 246 G C 0.872 175.682 174.900 -0.150 0.000 1.189 246 G CA 0.579 45.648 45.100 -0.053 0.000 0.986 246 G HN 0.386 nan 8.290 nan 0.000 0.548 247 I N -1.458 118.927 120.570 -0.309 0.000 3.251 247 I HA 0.382 4.568 4.170 0.025 0.000 0.277 247 I C 0.920 176.710 176.117 -0.544 0.000 1.268 247 I CA -0.005 61.027 61.300 -0.447 0.000 1.449 247 I CB -0.204 37.456 38.000 -0.567 0.000 1.083 247 I HN 0.252 nan 8.210 nan 0.000 0.464 248 Y N 1.435 121.639 120.300 -0.159 0.000 2.304 248 Y HA 0.327 4.892 4.550 0.025 0.000 0.327 248 Y C 1.730 177.510 175.900 -0.199 0.000 1.209 248 Y CA -0.474 57.517 58.100 -0.182 0.000 1.299 248 Y CB 0.635 38.990 38.460 -0.175 0.000 1.249 248 Y HN -0.078 nan 8.280 nan 0.000 0.519 249 R N 0.250 120.731 120.500 -0.031 0.000 2.093 249 R HA -0.011 4.345 4.340 0.025 0.000 0.224 249 R C -0.367 175.694 176.300 -0.398 0.000 1.101 249 R CA 0.960 56.922 56.100 -0.230 0.000 0.979 249 R CB 0.183 30.344 30.300 -0.231 0.000 0.877 249 R HN 0.665 nan 8.270 nan 0.000 0.441 250 H N -2.145 116.935 119.070 0.017 0.000 2.821 250 H HA 0.090 4.661 4.556 0.026 0.000 0.373 250 H C -0.085 175.174 175.328 -0.114 0.000 1.165 250 H CA -0.714 55.320 56.048 -0.023 0.000 1.154 250 H CB 1.185 31.029 29.762 0.136 0.000 1.765 250 H HN -0.032 nan 8.280 nan 0.000 0.549 251 Y N 0.464 120.856 120.300 0.152 0.000 2.181 251 Y HA -0.196 4.369 4.550 0.025 0.000 0.288 251 Y C 2.853 178.739 175.900 -0.024 0.000 1.146 251 Y CA 1.320 59.448 58.100 0.046 0.000 1.164 251 Y CB -0.009 38.477 38.460 0.043 0.000 0.982 251 Y HN 0.546 nan 8.280 nan 0.000 0.515 252 M N -0.132 119.563 119.600 0.159 0.000 2.159 252 M HA -0.291 4.204 4.480 0.025 0.000 0.263 252 M C 2.341 178.538 176.300 -0.172 0.000 1.063 252 M CA 1.733 57.035 55.300 0.004 0.000 1.110 252 M CB -0.165 32.441 32.600 0.010 0.000 1.374 252 M HN 0.368 nan 8.290 nan 0.000 0.411 253 Q N 0.512 120.152 119.800 -0.268 0.000 2.046 253 Q HA -0.263 4.093 4.340 0.025 0.000 0.200 253 Q C 2.031 177.774 176.000 -0.428 0.000 0.975 253 Q CA 1.994 57.500 55.803 -0.495 0.000 0.836 253 Q CB -0.197 28.244 28.738 -0.495 0.000 0.896 253 Q HN 0.544 nan 8.270 nan 0.000 0.428 254 K N 0.385 120.435 120.400 -0.583 0.000 2.044 254 K HA -0.232 4.104 4.320 0.025 0.000 0.210 254 K C 1.733 178.060 176.600 -0.456 0.000 1.049 254 K CA 2.031 57.719 56.287 -0.997 0.000 0.927 254 K CB -0.036 32.211 32.500 -0.421 0.000 0.713 254 K HN 0.273 nan 8.250 nan 0.000 0.443 255 E N 0.332 120.406 120.200 -0.210 0.000 2.153 255 E HA -0.158 4.208 4.350 0.025 0.000 0.194 255 E C 2.031 178.557 176.600 -0.124 0.000 0.988 255 E CA 1.279 57.613 56.400 -0.110 0.000 0.811 255 E CB -0.056 29.620 29.700 -0.040 0.000 0.746 255 E HN 0.381 nan 8.360 nan 0.000 0.466 256 I N -0.135 120.334 120.570 -0.168 0.000 2.202 256 I HA -0.257 3.928 4.170 0.025 0.000 0.242 256 I C 1.684 177.645 176.117 -0.259 0.000 1.091 256 I CA 1.114 62.288 61.300 -0.209 0.000 1.368 256 I CB -0.107 37.731 38.000 -0.269 0.000 1.058 256 I HN 0.122 nan 8.210 nan 0.000 0.410 257 Y N 0.779 120.922 120.300 -0.262 0.000 2.509 257 Y HA -0.122 4.443 4.550 0.025 0.000 0.293 257 Y C 2.245 178.074 175.900 -0.119 0.000 1.133 257 Y CA 0.858 58.852 58.100 -0.177 0.000 1.283 257 Y CB -0.240 38.098 38.460 -0.203 0.000 1.001 257 Y HN 0.196 nan 8.280 nan 0.000 0.555 258 E N -0.303 119.877 120.200 -0.033 0.000 2.482 258 E HA -0.152 4.214 4.350 0.025 0.000 0.196 258 E C 1.712 178.304 176.600 -0.013 0.000 1.047 258 E CA 0.160 56.555 56.400 -0.008 0.000 0.869 258 E CB -0.002 29.683 29.700 -0.025 0.000 0.836 258 E HN 0.621 nan 8.360 nan 0.000 0.520 259 Q N 0.288 120.062 119.800 -0.044 0.000 2.077 259 Q HA -0.179 4.176 4.340 0.025 0.000 0.206 259 Q C -0.723 175.269 176.000 -0.014 0.000 0.989 259 Q CA 1.735 57.517 55.803 -0.036 0.000 0.853 259 Q CB -0.955 27.747 28.738 -0.059 0.000 0.907 259 Q HN 0.283 nan 8.270 nan 0.000 0.418 260 P HA -0.144 nan 4.420 nan 0.000 0.215 260 P C 0.607 177.917 177.300 0.015 0.000 1.157 260 P CA 1.279 64.385 63.100 0.010 0.000 0.868 260 P CB -0.028 31.684 31.700 0.021 0.000 0.788 261 N N -0.761 117.952 118.700 0.021 0.000 2.188 261 N HA -0.084 4.671 4.740 0.025 0.000 0.184 261 N C 1.725 177.243 175.510 0.014 0.000 1.018 261 N CA 1.471 54.535 53.050 0.022 0.000 0.858 261 N CB -1.056 37.450 38.487 0.032 0.000 0.989 261 N HN 0.038 nan 8.380 nan 0.000 0.426 262 A N 1.032 123.858 122.820 0.009 0.000 1.902 262 A HA -0.061 4.274 4.320 0.025 0.000 0.217 262 A C 2.292 179.877 177.584 0.002 0.000 1.181 262 A CA 0.940 52.980 52.037 0.005 0.000 0.623 262 A CB -0.657 18.344 19.000 0.002 0.000 0.818 262 A HN 0.224 nan 8.150 nan 0.000 0.443 263 I N -0.752 119.818 120.570 0.000 0.000 2.226 263 I HA -0.252 3.933 4.170 0.025 0.000 0.245 263 I C 2.543 178.657 176.117 -0.004 0.000 1.100 263 I CA 1.434 62.731 61.300 -0.004 0.000 1.374 263 I CB -0.293 37.707 38.000 -0.001 0.000 1.057 263 I HN 0.292 nan 8.210 nan 0.000 0.413 264 K N 0.590 120.991 120.400 0.002 0.000 2.032 264 K HA -0.239 4.096 4.320 0.025 0.000 0.209 264 K C 1.986 178.587 176.600 0.001 0.000 1.048 264 K CA 1.831 58.119 56.287 0.003 0.000 0.927 264 K CB -0.245 32.260 32.500 0.009 0.000 0.712 264 K HN 0.169 nan 8.250 nan 0.000 0.441 265 N N 0.125 118.827 118.700 0.003 0.000 2.166 265 N HA -0.106 4.649 4.740 0.025 0.000 0.186 265 N C 1.393 176.902 175.510 -0.002 0.000 1.019 265 N CA 1.614 54.665 53.050 0.003 0.000 0.856 265 N CB -0.219 38.271 38.487 0.006 0.000 0.993 265 N HN 0.084 nan 8.380 nan 0.000 0.426 266 T N 0.426 114.977 114.554 -0.005 0.000 2.833 266 T HA -0.022 4.343 4.350 0.025 0.000 0.269 266 T C 1.773 176.464 174.700 -0.015 0.000 1.054 266 T CA 0.695 62.789 62.100 -0.010 0.000 1.135 266 T CB -0.079 68.780 68.868 -0.015 0.000 0.869 266 T HN 0.202 nan 8.240 nan 0.000 0.466 267 L N 0.644 121.857 121.223 -0.016 0.000 2.341 267 L HA 0.064 4.419 4.340 0.025 0.000 0.214 267 L C 1.026 177.887 176.870 -0.014 0.000 1.115 267 L CA 0.308 55.136 54.840 -0.021 0.000 0.820 267 L CB -0.719 41.327 42.059 -0.022 0.000 0.944 267 L HN 0.096 nan 8.230 nan 0.000 0.452 268 T N 0.837 115.387 114.554 -0.008 0.000 2.831 268 T HA 0.203 4.568 4.350 0.025 0.000 0.291 268 T C 1.194 175.892 174.700 -0.003 0.000 0.981 268 T CA 1.038 63.136 62.100 -0.003 0.000 1.174 268 T CB 0.627 69.495 68.868 0.001 0.000 0.929 268 T HN 0.609 nan 8.240 nan 0.000 0.532 269 G N 3.907 112.706 108.800 -0.001 0.000 2.205 269 G HA2 -0.314 3.661 3.960 0.025 0.000 0.261 269 G HA3 -0.314 3.661 3.960 0.025 0.000 0.261 269 G C 0.873 175.772 174.900 -0.003 0.000 0.980 269 G CA 0.338 45.438 45.100 -0.000 0.000 0.632 269 G HN 0.680 nan 8.290 nan 0.000 0.533 270 R N -0.578 119.917 120.500 -0.008 0.000 2.437 270 R HA 0.379 4.734 4.340 0.025 0.000 0.257 270 R C 0.143 176.432 176.300 -0.019 0.000 0.927 270 R CA -0.070 56.022 56.100 -0.014 0.000 1.078 270 R CB 0.614 30.902 30.300 -0.019 0.000 1.161 270 R HN 0.334 nan 8.270 nan 0.000 0.529 271 I N 0.676 121.237 120.570 -0.014 0.000 2.411 271 I HA 0.193 4.379 4.170 0.025 0.000 0.284 271 I C -0.468 175.651 176.117 0.004 0.000 1.012 271 I CA -0.318 60.971 61.300 -0.018 0.000 1.119 271 I CB 1.645 39.628 38.000 -0.029 0.000 1.261 271 I HN -0.161 nan 8.210 nan 0.000 0.448 272 S N 5.680 121.392 115.700 0.020 0.000 2.707 272 S HA 0.397 4.882 4.470 0.025 0.000 0.312 272 S C 0.080 174.755 174.600 0.124 0.000 1.116 272 S CA -0.165 58.069 58.200 0.057 0.000 1.078 272 S CB -0.106 63.122 63.200 0.047 0.000 0.997 272 S HN 0.782 nan 8.310 nan 0.000 0.477 273 H N 3.323 122.396 119.070 0.004 0.000 2.826 273 H HA -0.188 4.383 4.556 0.026 0.000 0.306 273 H C 1.066 176.410 175.328 0.026 0.000 1.235 273 H CA 1.587 57.643 56.048 0.013 0.000 1.150 273 H CB -1.216 28.555 29.762 0.014 0.000 1.409 273 H HN 1.606 nan 8.280 nan 0.000 0.420 274 G N -0.244 108.506 108.800 -0.083 0.000 2.162 274 G HA2 -0.321 3.654 3.960 0.025 0.000 0.260 274 G HA3 -0.321 3.654 3.960 0.025 0.000 0.260 274 G C 0.127 175.027 174.900 0.001 0.000 0.976 274 G CA 0.529 45.585 45.100 -0.074 0.000 0.655 274 G HN 0.752 nan 8.290 nan 0.000 0.533 275 Q N -0.886 118.921 119.800 0.010 0.000 2.394 275 Q HA 0.606 4.962 4.340 0.025 0.000 0.273 275 Q C -0.087 175.896 176.000 -0.029 0.000 1.089 275 Q CA -1.033 54.761 55.803 -0.015 0.000 0.812 275 Q CB 2.982 31.733 28.738 0.022 0.000 1.353 275 Q HN 0.128 nan 8.270 nan 0.000 0.438 276 V N 2.113 121.993 119.914 -0.057 0.000 2.529 276 V HA 0.001 4.137 4.120 0.025 0.000 0.292 276 V C -0.298 175.780 176.094 -0.027 0.000 1.028 276 V CA 0.394 62.664 62.300 -0.050 0.000 1.074 276 V CB 0.736 32.518 31.823 -0.068 0.000 0.958 276 V HN 0.654 nan 8.190 nan 0.000 0.481 277 D N 5.246 125.635 120.400 -0.018 0.000 2.460 277 D HA 0.325 4.980 4.640 0.025 0.000 0.232 277 D C 0.051 176.345 176.300 -0.009 0.000 1.079 277 D CA -0.290 53.705 54.000 -0.008 0.000 0.864 277 D CB 1.016 41.816 40.800 0.000 0.000 1.048 277 D HN 0.437 nan 8.370 nan 0.000 0.523 278 L N 3.111 124.330 121.223 -0.007 0.000 3.034 278 L HA 0.115 4.471 4.340 0.025 0.000 0.245 278 L C 1.808 178.676 176.870 -0.002 0.000 1.295 278 L CA -0.187 54.650 54.840 -0.004 0.000 1.068 278 L CB 0.084 42.142 42.059 -0.002 0.000 1.426 278 L HN 0.322 nan 8.230 nan 0.000 0.531 279 S N -1.092 114.607 115.700 -0.002 0.000 2.474 279 S HA -0.197 4.289 4.470 0.025 0.000 0.235 279 S C 1.588 176.187 174.600 -0.000 0.000 0.997 279 S CA 0.952 59.151 58.200 -0.001 0.000 0.949 279 S CB -0.207 62.993 63.200 -0.001 0.000 0.766 279 S HN 0.717 nan 8.310 nan 0.000 0.517 280 E N 1.395 121.595 120.200 -0.001 0.000 2.333 280 E HA -0.081 4.284 4.350 0.025 0.000 0.198 280 E C 1.706 178.306 176.600 -0.000 0.000 1.007 280 E CA 0.772 57.172 56.400 -0.000 0.000 0.845 280 E CB -0.591 29.108 29.700 -0.001 0.000 0.766 280 E HN 0.564 nan 8.360 nan 0.000 0.507 281 L N 0.661 121.884 121.223 0.000 0.000 2.552 281 L HA 0.146 4.501 4.340 0.025 0.000 0.227 281 L C 1.126 177.996 176.870 0.001 0.000 1.146 281 L CA 0.491 55.331 54.840 0.001 0.000 0.858 281 L CB -0.505 41.555 42.059 0.002 0.000 0.969 281 L HN 0.405 nan 8.230 nan 0.000 0.451 282 G N 0.128 108.928 108.800 0.000 0.000 2.655 282 G HA2 -0.160 3.815 3.960 0.025 0.000 0.680 282 G HA3 -0.160 3.815 3.960 0.025 0.000 0.680 282 G C -2.415 172.486 174.900 0.001 0.000 1.302 282 G CA -0.439 44.661 45.100 0.000 0.000 0.872 282 G HN -0.016 nan 8.290 nan 0.000 0.540 283 P HA 0.162 nan 4.420 nan 0.000 0.245 283 P C 0.973 178.274 177.300 0.001 0.000 1.206 283 P CA 0.694 63.794 63.100 0.000 0.000 0.781 283 P CB 0.174 31.874 31.700 0.000 0.000 0.994 284 N N -0.690 118.011 118.700 0.002 0.000 2.220 284 N HA 0.143 4.898 4.740 0.025 0.000 0.195 284 N C 1.472 176.984 175.510 0.003 0.000 1.123 284 N CA 0.375 53.426 53.050 0.002 0.000 0.874 284 N CB 0.105 38.594 38.487 0.003 0.000 0.995 284 N HN 0.006 nan 8.380 nan 0.000 0.498 285 A N 1.647 124.468 122.820 0.003 0.000 1.892 285 A HA -0.191 4.144 4.320 0.025 0.000 0.218 285 A C 1.691 179.277 177.584 0.004 0.000 1.188 285 A CA 1.756 53.795 52.037 0.003 0.000 0.631 285 A CB -0.400 18.601 19.000 0.003 0.000 0.822 285 A HN 0.044 nan 8.150 nan 0.000 0.447 286 D N -0.580 119.822 120.400 0.003 0.000 2.219 286 D HA -0.070 4.586 4.640 0.025 0.000 0.205 286 D C 1.921 178.223 176.300 0.004 0.000 0.970 286 D CA 1.261 55.263 54.000 0.003 0.000 0.851 286 D CB -0.282 40.519 40.800 0.002 0.000 0.943 286 D HN 0.681 nan 8.370 nan 0.000 0.488 287 E N -0.209 119.994 120.200 0.004 0.000 2.072 287 E HA -0.123 4.242 4.350 0.025 0.000 0.191 287 E C 1.918 178.521 176.600 0.005 0.000 0.985 287 E CA 0.300 56.703 56.400 0.004 0.000 0.801 287 E CB -0.015 29.687 29.700 0.004 0.000 0.750 287 E HN 0.122 nan 8.360 nan 0.000 0.452 288 L N 1.027 122.253 121.223 0.006 0.000 1.976 288 L HA -0.161 4.194 4.340 0.025 0.000 0.209 288 L C 2.022 178.896 176.870 0.007 0.000 1.071 288 L CA 1.659 56.503 54.840 0.008 0.000 0.746 288 L CB -0.520 41.544 42.059 0.008 0.000 0.890 288 L HN 0.119 nan 8.230 nan 0.000 0.432 289 L N -0.707 120.519 121.223 0.006 0.000 2.127 289 L HA -0.217 4.139 4.340 0.025 0.000 0.211 289 L C 2.391 179.266 176.870 0.007 0.000 1.089 289 L CA 1.407 56.251 54.840 0.006 0.000 0.757 289 L CB -0.794 41.271 42.059 0.009 0.000 0.899 289 L HN 0.289 nan 8.230 nan 0.000 0.434 290 S N -0.480 115.225 115.700 0.007 0.000 2.447 290 S HA -0.092 4.394 4.470 0.025 0.000 0.233 290 S C 1.756 176.361 174.600 0.008 0.000 1.006 290 S CA 0.883 59.088 58.200 0.008 0.000 0.957 290 S CB -0.064 63.140 63.200 0.006 0.000 0.773 290 S HN 0.420 nan 8.310 nan 0.000 0.507 291 K N 1.203 121.608 120.400 0.008 0.000 2.432 291 K HA 0.109 4.444 4.320 0.025 0.000 0.196 291 K C 0.103 176.709 176.600 0.010 0.000 1.038 291 K CA 0.192 56.483 56.287 0.008 0.000 0.986 291 K CB -0.087 32.418 32.500 0.008 0.000 0.782 291 K HN 0.179 nan 8.250 nan 0.000 0.485 292 V N 2.828 122.747 119.914 0.009 0.000 2.540 292 V HA -0.055 4.080 4.120 0.025 0.000 0.297 292 V C 0.985 177.086 176.094 0.011 0.000 1.024 292 V CA 0.837 63.142 62.300 0.007 0.000 1.105 292 V CB 0.649 32.464 31.823 -0.013 0.000 0.938 292 V HN 0.282 nan 8.190 nan 0.000 0.482 293 E N 2.094 122.312 120.200 0.030 0.000 2.539 293 E HA 0.178 4.543 4.350 0.025 0.000 0.215 293 E C 0.187 176.839 176.600 0.087 0.000 0.965 293 E CA -0.044 56.382 56.400 0.043 0.000 1.019 293 E CB 0.755 30.480 29.700 0.042 0.000 1.059 293 E HN 0.783 nan 8.360 nan 0.000 0.496 294 H N -0.026 119.022 119.070 -0.037 0.000 3.046 294 H HA 0.414 4.985 4.556 0.025 0.000 0.363 294 H C -1.661 173.623 175.328 -0.073 0.000 1.203 294 H CA -0.565 55.456 56.048 -0.046 0.000 1.169 294 H CB 1.284 31.030 29.762 -0.027 0.000 1.851 294 H HN -0.081 nan 8.280 nan 0.000 0.546 295 I N 3.287 123.399 120.570 -0.764 0.000 2.465 295 I HA 0.129 4.314 4.170 0.025 0.000 0.291 295 I C -0.608 175.188 176.117 -0.536 0.000 1.014 295 I CA -0.745 60.237 61.300 -0.529 0.000 1.093 295 I CB 2.158 39.757 38.000 -0.667 0.000 1.267 295 I HN 0.415 nan 8.210 nan 0.000 0.431 296 Q N 6.891 126.604 119.800 -0.145 0.000 2.322 296 Q HA 0.633 4.988 4.340 0.025 0.000 0.265 296 Q C -1.589 174.322 176.000 -0.149 0.000 0.985 296 Q CA -0.213 55.576 55.803 -0.023 0.000 0.849 296 Q CB 1.618 30.456 28.738 0.167 0.000 1.274 296 Q HN 0.563 nan 8.270 nan 0.000 0.449 297 I N 4.889 125.384 120.570 -0.125 0.000 2.474 297 I HA 0.445 4.630 4.170 0.025 0.000 0.294 297 I C -0.732 175.326 176.117 -0.098 0.000 1.005 297 I CA -0.915 60.318 61.300 -0.113 0.000 1.113 297 I CB 1.460 39.427 38.000 -0.054 0.000 1.289 297 I HN 0.496 nan 8.210 nan 0.000 0.436 298 L N 5.629 126.774 121.223 -0.130 0.000 2.362 298 L HA 0.949 5.305 4.340 0.025 0.000 0.271 298 L C -0.267 176.595 176.870 -0.014 0.000 1.002 298 L CA -0.442 54.338 54.840 -0.100 0.000 0.818 298 L CB 1.957 43.871 42.059 -0.242 0.000 1.298 298 L HN 0.807 nan 8.230 nan 0.000 0.420 299 A N 1.585 124.442 122.820 0.061 0.000 2.515 299 A HA 0.764 5.099 4.320 0.025 0.000 0.292 299 A C -1.713 175.922 177.584 0.084 0.000 1.065 299 A CA -0.487 51.596 52.037 0.077 0.000 0.641 299 A CB 1.177 20.250 19.000 0.122 0.000 1.306 299 A HN 0.651 nan 8.150 nan 0.000 0.441 300 C N -0.767 118.576 119.300 0.072 0.000 2.848 300 C HA 0.933 5.408 4.460 0.025 0.000 0.317 300 C C 1.425 176.461 174.990 0.077 0.000 1.260 300 C CA 0.514 59.555 59.018 0.038 0.000 1.656 300 C CB 0.870 28.617 27.740 0.012 0.000 2.174 300 C HN 2.694 nan 8.230 nan 0.000 0.479 301 G N 1.729 110.558 108.800 0.049 0.000 2.614 301 G HA2 -0.308 3.667 3.960 0.025 0.000 0.303 301 G HA3 -0.308 3.667 3.960 0.025 0.000 0.303 301 G C 0.900 175.858 174.900 0.097 0.000 1.270 301 G CA 0.919 46.050 45.100 0.052 0.000 0.988 301 G HN 0.829 nan 8.290 nan 0.000 0.551 302 T N 0.861 115.445 114.554 0.050 0.000 2.881 302 T HA 0.010 4.375 4.350 0.025 0.000 0.270 302 T C 2.736 177.548 174.700 0.187 0.000 1.068 302 T CA 2.046 64.168 62.100 0.037 0.000 1.131 302 T CB -0.326 68.514 68.868 -0.047 0.000 0.871 302 T HN 0.495 nan 8.240 nan 0.000 0.479 303 S N 0.312 116.113 115.700 0.168 0.000 2.423 303 S HA -0.051 4.434 4.470 0.025 0.000 0.231 303 S C 1.600 176.310 174.600 0.183 0.000 1.014 303 S CA 0.471 58.773 58.200 0.170 0.000 0.965 303 S CB -0.345 62.921 63.200 0.109 0.000 0.785 303 S HN 0.646 nan 8.310 nan 0.000 0.495 304 Y N 3.302 123.636 120.300 0.056 0.000 2.242 304 Y HA -0.080 4.485 4.550 0.025 0.000 0.291 304 Y C 1.852 177.789 175.900 0.061 0.000 1.137 304 Y CA 1.199 59.324 58.100 0.041 0.000 1.181 304 Y CB -0.512 37.962 38.460 0.022 0.000 0.989 304 Y HN 0.167 nan 8.280 nan 0.000 0.527 305 N N 0.037 118.775 118.700 0.062 0.000 2.120 305 N HA -0.178 4.577 4.740 0.025 0.000 0.188 305 N C 2.122 177.703 175.510 0.118 0.000 1.024 305 N CA 1.751 54.802 53.050 0.003 0.000 0.852 305 N CB -0.734 37.780 38.487 0.046 0.000 1.003 305 N HN 0.559 nan 8.380 nan 0.000 0.424 306 S N -0.285 115.569 115.700 0.258 0.000 2.383 306 S HA -0.013 4.472 4.470 0.025 0.000 0.227 306 S C 2.183 176.713 174.600 -0.117 0.000 1.026 306 S CA 1.122 59.269 58.200 -0.088 0.000 0.981 306 S CB -0.948 62.069 63.200 -0.305 0.000 0.818 306 S HN 0.329 nan 8.310 nan 0.000 0.472 307 G N 2.048 110.807 108.800 -0.068 0.000 2.418 307 G HA2 -0.125 3.850 3.960 0.025 0.000 0.217 307 G HA3 -0.125 3.850 3.960 0.025 0.000 0.217 307 G C 1.517 176.339 174.900 -0.130 0.000 1.158 307 G CA 1.125 46.187 45.100 -0.063 0.000 0.771 307 G HN 0.380 nan 8.290 nan 0.000 0.545 308 M N 0.380 119.826 119.600 -0.257 0.000 2.159 308 M HA -0.044 4.452 4.480 0.025 0.000 0.263 308 M C 2.772 179.014 176.300 -0.097 0.000 1.063 308 M CA 0.812 55.966 55.300 -0.243 0.000 1.110 308 M CB -0.933 31.432 32.600 -0.393 0.000 1.374 308 M HN 0.136 nan 8.290 nan 0.000 0.411 309 V N 0.659 120.461 119.914 -0.187 0.000 2.295 309 V HA -0.262 3.873 4.120 0.025 0.000 0.246 309 V C 2.615 178.399 176.094 -0.517 0.000 1.049 309 V CA 2.151 64.235 62.300 -0.359 0.000 1.024 309 V CB -1.226 30.237 31.823 -0.600 0.000 0.648 309 V HN 0.612 nan 8.190 nan 0.000 0.447 310 S N 0.791 116.251 115.700 -0.399 0.000 2.419 310 S HA -0.307 4.178 4.470 0.025 0.000 0.235 310 S C 2.080 176.713 174.600 0.055 0.000 1.019 310 S CA 1.794 59.891 58.200 -0.172 0.000 0.982 310 S CB -0.662 62.605 63.200 0.112 0.000 0.789 310 S HN 0.615 nan 8.310 nan 0.000 0.490 311 R N -0.082 120.447 120.500 0.048 0.000 2.091 311 R HA -0.152 4.203 4.340 0.025 0.000 0.238 311 R C 1.914 178.200 176.300 -0.024 0.000 1.136 311 R CA 1.852 57.975 56.100 0.038 0.000 0.959 311 R CB -0.565 29.637 30.300 -0.164 0.000 0.856 311 R HN 0.569 nan 8.270 nan 0.000 0.437 312 Y N -0.866 119.387 120.300 -0.078 0.000 2.181 312 Y HA -0.246 4.319 4.550 0.025 0.000 0.288 312 Y C 2.190 178.124 175.900 0.056 0.000 1.146 312 Y CA 1.254 59.320 58.100 -0.055 0.000 1.164 312 Y CB -0.322 38.041 38.460 -0.162 0.000 0.982 312 Y HN 0.173 nan 8.280 nan 0.000 0.515 313 W N -1.099 120.246 121.300 0.075 0.000 2.379 313 W HA -0.141 4.534 4.660 0.026 0.000 0.307 313 W C 2.121 178.567 176.519 -0.121 0.000 1.200 313 W CA 0.762 58.054 57.345 -0.088 0.000 1.297 313 W CB -1.600 27.709 29.460 -0.251 0.000 1.140 313 W HN 0.075 nan 8.180 nan 0.000 0.507 314 F N 1.014 121.105 119.950 0.234 0.000 2.126 314 F HA -0.203 4.339 4.527 0.025 0.000 0.299 314 F C 2.336 178.174 175.800 0.063 0.000 1.096 314 F CA 1.723 59.784 58.000 0.101 0.000 1.255 314 F CB -0.987 38.031 39.000 0.029 0.000 0.997 314 F HN -0.027 nan 8.300 nan 0.000 0.479 315 E N -0.337 119.997 120.200 0.223 0.000 2.046 315 E HA -0.139 4.226 4.350 0.025 0.000 0.190 315 E C 2.378 179.050 176.600 0.120 0.000 0.982 315 E CA 1.591 58.069 56.400 0.130 0.000 0.800 315 E CB -0.380 29.358 29.700 0.063 0.000 0.756 315 E HN 0.415 nan 8.360 nan 0.000 0.449 316 S N 0.531 116.316 115.700 0.142 0.000 2.414 316 S HA -0.005 4.481 4.470 0.025 0.000 0.227 316 S C 2.038 176.701 174.600 0.106 0.000 1.022 316 S CA 0.518 58.795 58.200 0.128 0.000 0.958 316 S CB -0.181 63.115 63.200 0.160 0.000 0.797 316 S HN 0.108 nan 8.310 nan 0.000 0.493 317 L N 0.270 121.558 121.223 0.107 0.000 2.349 317 L HA 0.431 4.786 4.340 0.025 0.000 0.200 317 L C 2.740 179.637 176.870 0.045 0.000 1.064 317 L CA 0.820 55.693 54.840 0.054 0.000 0.821 317 L CB -0.433 41.630 42.059 0.006 0.000 1.027 317 L HN 0.410 nan 8.230 nan 0.000 0.476 318 A N -0.228 122.639 122.820 0.080 0.000 2.267 318 A HA 0.346 4.681 4.320 0.025 0.000 0.213 318 A C 1.655 179.293 177.584 0.089 0.000 1.192 318 A CA 0.596 52.687 52.037 0.089 0.000 0.851 318 A CB -0.321 18.774 19.000 0.158 0.000 0.881 318 A HN 0.474 nan 8.150 nan 0.000 0.494 319 G N -0.307 108.547 108.800 0.090 0.000 2.225 319 G HA2 -0.251 3.724 3.960 0.025 0.000 0.267 319 G HA3 -0.251 3.724 3.960 0.025 0.000 0.267 319 G C 0.035 174.977 174.900 0.070 0.000 1.024 319 G CA 0.685 45.828 45.100 0.072 0.000 0.784 319 G HN 0.515 nan 8.290 nan 0.000 0.507 320 I N 0.856 121.481 120.570 0.092 0.000 2.339 320 I HA 0.273 4.459 4.170 0.025 0.000 0.290 320 I C -2.026 174.100 176.117 0.015 0.000 0.994 320 I CA -2.609 58.721 61.300 0.050 0.000 1.191 320 I CB 1.855 39.881 38.000 0.043 0.000 1.343 320 I HN -0.173 nan 8.210 nan 0.000 0.458 321 P HA -0.068 nan 4.420 nan 0.000 0.262 321 P C -0.866 176.306 177.300 -0.212 0.000 1.182 321 P CA -0.007 63.080 63.100 -0.021 0.000 0.761 321 P CB 0.347 32.106 31.700 0.098 0.000 0.795 322 C N 4.425 123.614 119.300 -0.185 0.000 2.535 322 C HA 0.462 4.937 4.460 0.025 0.000 0.319 322 C C -1.461 173.430 174.990 -0.166 0.000 1.171 322 C CA -0.419 58.419 59.018 -0.299 0.000 1.394 322 C CB 0.882 28.539 27.740 -0.138 0.000 1.990 322 C HN 0.501 nan 8.230 nan 0.000 0.466 323 D N 3.638 123.940 120.400 -0.163 0.000 2.481 323 D HA 0.633 5.289 4.640 0.025 0.000 0.244 323 D C -0.921 175.380 176.300 0.002 0.000 1.057 323 D CA -0.077 53.933 54.000 0.016 0.000 0.848 323 D CB 2.347 43.261 40.800 0.191 0.000 1.388 323 D HN 0.408 nan 8.370 nan 0.000 0.475 324 V N 1.403 121.339 119.914 0.037 0.000 2.588 324 V HA 0.478 4.614 4.120 0.025 0.000 0.304 324 V C -0.193 176.028 176.094 0.211 0.000 1.042 324 V CA -0.694 61.643 62.300 0.062 0.000 0.877 324 V CB 2.279 34.083 31.823 -0.030 0.000 0.996 324 V HN 0.489 nan 8.190 nan 0.000 0.425 325 E N 2.963 123.306 120.200 0.238 0.000 2.356 325 E HA 0.485 4.850 4.350 0.025 0.000 0.275 325 E C -1.161 175.540 176.600 0.169 0.000 0.904 325 E CA -0.898 55.659 56.400 0.261 0.000 0.757 325 E CB 1.998 31.813 29.700 0.190 0.000 1.232 325 E HN 0.512 nan 8.360 nan 0.000 0.442 326 I N 3.302 123.815 120.570 -0.095 0.000 2.752 326 I HA -0.082 4.104 4.170 0.025 0.000 0.289 326 I C 1.472 177.573 176.117 -0.026 0.000 1.197 326 I CA 0.797 61.954 61.300 -0.237 0.000 1.432 326 I CB 0.512 38.316 38.000 -0.326 0.000 1.359 326 I HN 0.820 nan 8.210 nan 0.000 0.571 327 A N 5.641 128.454 122.820 -0.011 0.000 1.940 327 A HA -0.193 4.142 4.320 0.025 0.000 0.219 327 A C 2.256 179.858 177.584 0.031 0.000 1.176 327 A CA 2.074 54.124 52.037 0.022 0.000 0.631 327 A CB -0.572 18.423 19.000 -0.009 0.000 0.814 327 A HN 0.843 nan 8.150 nan 0.000 0.446 328 S N -0.401 115.309 115.700 0.017 0.000 2.382 328 S HA -0.163 4.323 4.470 0.025 0.000 0.228 328 S C 1.647 176.315 174.600 0.113 0.000 1.027 328 S CA 1.301 59.532 58.200 0.053 0.000 0.991 328 S CB -0.348 62.946 63.200 0.155 0.000 0.823 328 S HN 0.540 nan 8.310 nan 0.000 0.469 329 E N 0.757 121.016 120.200 0.100 0.000 2.072 329 E HA -0.026 4.340 4.350 0.025 0.000 0.191 329 E C 1.654 178.319 176.600 0.109 0.000 0.985 329 E CA 0.813 57.282 56.400 0.116 0.000 0.801 329 E CB -0.495 29.252 29.700 0.078 0.000 0.750 329 E HN 0.673 nan 8.360 nan 0.000 0.452 330 F N 2.599 122.535 119.950 -0.023 0.000 2.102 330 F HA -0.178 4.364 4.527 0.025 0.000 0.298 330 F C 2.518 178.267 175.800 -0.085 0.000 1.105 330 F CA 1.964 59.946 58.000 -0.030 0.000 1.239 330 F CB -0.091 38.890 39.000 -0.033 0.000 0.991 330 F HN -0.064 nan 8.300 nan 0.000 0.474 331 R N -1.233 119.207 120.500 -0.100 0.000 2.237 331 R HA -0.179 4.176 4.340 0.025 0.000 0.219 331 R C 0.877 176.893 176.300 -0.473 0.000 1.080 331 R CA 1.645 57.541 56.100 -0.341 0.000 0.995 331 R CB -1.024 29.006 30.300 -0.450 0.000 0.875 331 R HN 0.362 nan 8.270 nan 0.000 0.462 332 Y N 1.431 121.689 120.300 -0.070 0.000 2.485 332 Y HA 0.283 4.848 4.550 0.025 0.000 0.260 332 Y C 0.411 176.257 175.900 -0.090 0.000 1.173 332 Y CA -0.747 57.313 58.100 -0.066 0.000 1.252 332 Y CB 0.282 38.721 38.460 -0.035 0.000 1.123 332 Y HN 0.124 nan 8.280 nan 0.000 0.524 333 R N -0.144 120.327 120.500 -0.048 0.000 2.854 333 R HA 0.474 4.830 4.340 0.025 0.000 0.271 333 R C -0.859 175.345 176.300 -0.161 0.000 0.996 333 R CA -1.077 54.981 56.100 -0.070 0.000 0.961 333 R CB 1.515 31.786 30.300 -0.048 0.000 1.182 333 R HN -0.104 nan 8.270 nan 0.000 0.479 334 K N 2.192 122.531 120.400 -0.102 0.000 2.284 334 K HA 0.140 4.475 4.320 0.025 0.000 0.287 334 K C -0.734 175.804 176.600 -0.104 0.000 1.081 334 K CA -0.320 55.902 56.287 -0.109 0.000 0.910 334 K CB 0.809 33.272 32.500 -0.061 0.000 1.088 334 K HN 0.774 nan 8.250 nan 0.000 0.478 335 S N 2.369 117.981 115.700 -0.146 0.000 2.687 335 S HA 0.612 5.097 4.470 0.025 0.000 0.283 335 S C -0.269 174.310 174.600 -0.034 0.000 1.170 335 S CA -1.086 57.069 58.200 -0.075 0.000 1.008 335 S CB 1.797 64.950 63.200 -0.079 0.000 1.026 335 S HN 0.576 nan 8.310 nan 0.000 0.541 336 A N 1.833 124.645 122.820 -0.013 0.000 2.294 336 A HA 0.595 4.931 4.320 0.025 0.000 0.316 336 A C -0.163 177.386 177.584 -0.058 0.000 1.359 336 A CA -0.758 51.255 52.037 -0.038 0.000 0.956 336 A CB -0.261 18.715 19.000 -0.039 0.000 1.155 336 A HN 0.778 nan 8.150 nan 0.000 0.544 337 V N 3.662 123.516 119.914 -0.101 0.000 2.637 337 V HA 0.161 4.296 4.120 0.025 0.000 0.296 337 V C 0.778 176.713 176.094 -0.264 0.000 1.046 337 V CA -0.107 62.062 62.300 -0.220 0.000 1.066 337 V CB 0.626 32.217 31.823 -0.387 0.000 0.968 337 V HN 0.950 nan 8.190 nan 0.000 0.483 338 R N 2.790 123.070 120.500 -0.366 0.000 2.560 338 R HA 0.365 4.720 4.340 0.025 0.000 0.270 338 R C 0.432 176.584 176.300 -0.248 0.000 1.074 338 R CA -0.552 55.331 56.100 -0.361 0.000 1.140 338 R CB 0.276 30.168 30.300 -0.679 0.000 1.073 338 R HN 0.642 nan 8.270 nan 0.000 0.527 339 R N 2.214 122.621 120.500 -0.155 0.000 2.489 339 R HA -0.071 4.284 4.340 0.025 0.000 0.287 339 R C -0.531 175.737 176.300 -0.053 0.000 1.053 339 R CA 0.202 56.245 56.100 -0.094 0.000 1.036 339 R CB 0.177 30.441 30.300 -0.060 0.000 0.966 339 R HN 0.624 nan 8.270 nan 0.000 0.432 340 N N 1.622 120.295 118.700 -0.045 0.000 2.705 340 N HA -0.201 4.554 4.740 0.025 0.000 0.255 340 N C -1.212 174.318 175.510 0.035 0.000 1.008 340 N CA 1.229 54.275 53.050 -0.006 0.000 0.742 340 N CB -0.687 37.803 38.487 0.005 0.000 0.906 340 N HN 0.497 nan 8.380 nan 0.000 0.541 341 S N 0.274 115.991 115.700 0.027 0.000 2.480 341 S HA 0.531 5.016 4.470 0.025 0.000 0.286 341 S C -0.088 174.653 174.600 0.235 0.000 1.180 341 S CA -0.804 57.496 58.200 0.167 0.000 1.075 341 S CB 1.023 64.290 63.200 0.111 0.000 0.996 341 S HN 0.335 nan 8.310 nan 0.000 0.487 342 L N 5.835 127.159 121.223 0.169 0.000 2.275 342 L HA 0.667 5.023 4.340 0.025 0.000 0.288 342 L C -0.390 176.514 176.870 0.056 0.000 1.046 342 L CA -0.322 54.572 54.840 0.091 0.000 0.805 342 L CB 1.246 43.290 42.059 -0.025 0.000 1.193 342 L HN 0.808 nan 8.230 nan 0.000 0.426 343 M N 6.746 126.330 119.600 -0.027 0.000 2.108 343 M HA 0.524 5.019 4.480 0.025 0.000 0.354 343 M C -1.408 174.778 176.300 -0.191 0.000 1.229 343 M CA 0.263 55.406 55.300 -0.261 0.000 1.081 343 M CB 0.349 32.611 32.600 -0.564 0.000 1.606 343 M HN 0.486 nan 8.290 nan 0.000 0.467 344 I N 4.782 125.238 120.570 -0.190 0.000 2.465 344 I HA 0.461 4.646 4.170 0.025 0.000 0.291 344 I C -0.282 175.756 176.117 -0.131 0.000 1.014 344 I CA -0.741 60.480 61.300 -0.132 0.000 1.093 344 I CB 2.196 40.135 38.000 -0.101 0.000 1.267 344 I HN 0.782 nan 8.210 nan 0.000 0.431 345 T N 4.593 119.087 114.554 -0.099 0.000 2.855 345 T HA 0.753 5.118 4.350 0.025 0.000 0.281 345 T C -0.657 174.022 174.700 -0.034 0.000 1.007 345 T CA -0.768 61.284 62.100 -0.080 0.000 1.009 345 T CB 1.693 70.510 68.868 -0.084 0.000 0.983 345 T HN 0.338 nan 8.240 nan 0.000 0.455 346 L N 2.309 123.525 121.223 -0.012 0.000 2.333 346 L HA 0.744 5.099 4.340 0.025 0.000 0.280 346 L C -0.037 176.845 176.870 0.020 0.000 1.004 346 L CA -0.612 54.235 54.840 0.012 0.000 0.820 346 L CB 2.045 44.123 42.059 0.032 0.000 1.247 346 L HN 0.889 nan 8.230 nan 0.000 0.416 347 S N 1.349 117.060 115.700 0.018 0.000 2.584 347 S HA 0.133 4.618 4.470 0.025 0.000 0.280 347 S C 0.129 174.741 174.600 0.020 0.000 1.162 347 S CA -0.493 57.719 58.200 0.020 0.000 0.951 347 S CB 1.780 64.984 63.200 0.006 0.000 1.108 347 S HN 0.700 nan 8.310 nan 0.000 0.464 348 Q N 2.868 122.684 119.800 0.028 0.000 2.020 348 Q HA -0.090 4.265 4.340 0.025 0.000 0.202 348 Q C 1.877 177.883 176.000 0.010 0.000 0.982 348 Q CA 2.749 58.565 55.803 0.022 0.000 0.838 348 Q CB -0.549 28.205 28.738 0.026 0.000 0.899 348 Q HN 0.862 nan 8.270 nan 0.000 0.423 349 S N -1.545 114.159 115.700 0.007 0.000 2.414 349 S HA 0.083 4.569 4.470 0.025 0.000 0.227 349 S C 1.529 176.128 174.600 -0.002 0.000 1.022 349 S CA 1.201 59.401 58.200 0.000 0.000 0.958 349 S CB -0.125 63.075 63.200 -0.001 0.000 0.797 349 S HN 0.657 nan 8.310 nan 0.000 0.493 350 G N 0.908 109.707 108.800 -0.001 0.000 2.162 350 G HA2 -0.214 3.761 3.960 0.025 0.000 0.260 350 G HA3 -0.214 3.761 3.960 0.025 0.000 0.260 350 G C 0.499 175.395 174.900 -0.007 0.000 0.976 350 G CA 0.520 45.616 45.100 -0.006 0.000 0.655 350 G HN 0.544 nan 8.290 nan 0.000 0.533 351 E N -0.130 120.067 120.200 -0.005 0.000 2.641 351 E HA 0.106 4.471 4.350 0.025 0.000 0.224 351 E C 0.647 177.245 176.600 -0.004 0.000 0.951 351 E CA 0.272 56.669 56.400 -0.005 0.000 1.102 351 E CB 0.330 30.027 29.700 -0.004 0.000 1.091 351 E HN 0.372 nan 8.360 nan 0.000 0.507 352 T N 1.926 116.479 114.554 -0.002 0.000 2.822 352 T HA 0.076 4.441 4.350 0.025 0.000 0.288 352 T C 1.449 176.147 174.700 -0.003 0.000 0.991 352 T CA 0.567 62.667 62.100 -0.000 0.000 1.176 352 T CB 1.154 70.024 68.868 0.003 0.000 0.951 352 T HN 0.149 nan 8.240 nan 0.000 0.526 353 A N 3.997 126.818 122.820 0.001 0.000 1.883 353 A HA -0.153 4.183 4.320 0.025 0.000 0.217 353 A C 2.149 179.729 177.584 -0.007 0.000 1.186 353 A CA 1.539 53.577 52.037 0.001 0.000 0.624 353 A CB -0.364 18.642 19.000 0.011 0.000 0.822 353 A HN 0.787 nan 8.150 nan 0.000 0.444 354 D N -0.680 119.717 120.400 -0.004 0.000 2.117 354 D HA -0.088 4.567 4.640 0.025 0.000 0.197 354 D C 2.068 178.351 176.300 -0.029 0.000 0.987 354 D CA 1.866 55.853 54.000 -0.022 0.000 0.829 354 D CB -0.626 40.171 40.800 -0.005 0.000 0.961 354 D HN 0.439 nan 8.370 nan 0.000 0.460 355 T N 1.401 115.943 114.554 -0.021 0.000 2.777 355 T HA -0.131 4.234 4.350 0.025 0.000 0.266 355 T C 1.917 176.593 174.700 -0.040 0.000 1.040 355 T CA 0.414 62.495 62.100 -0.031 0.000 1.141 355 T CB -0.296 68.558 68.868 -0.022 0.000 0.868 355 T HN 0.013 nan 8.240 nan 0.000 0.444 356 L N 1.558 122.764 121.223 -0.029 0.000 2.046 356 L HA 0.096 4.451 4.340 0.025 0.000 0.208 356 L C 2.638 179.492 176.870 -0.026 0.000 1.077 356 L CA 1.737 56.560 54.840 -0.027 0.000 0.747 356 L CB -1.230 40.818 42.059 -0.018 0.000 0.896 356 L HN 0.243 nan 8.230 nan 0.000 0.432 357 A N -0.706 122.097 122.820 -0.028 0.000 1.902 357 A HA -0.100 4.235 4.320 0.025 0.000 0.217 357 A C 2.362 179.941 177.584 -0.009 0.000 1.181 357 A CA 1.627 53.644 52.037 -0.032 0.000 0.623 357 A CB -1.537 17.422 19.000 -0.068 0.000 0.818 357 A HN 0.510 nan 8.150 nan 0.000 0.443 358 G N -0.166 108.636 108.800 0.004 0.000 2.440 358 G HA2 -0.169 3.807 3.960 0.025 0.000 0.218 358 G HA3 -0.169 3.807 3.960 0.025 0.000 0.218 358 G C 1.496 176.389 174.900 -0.011 0.000 1.154 358 G CA 1.278 46.425 45.100 0.077 0.000 0.767 358 G HN 0.527 nan 8.290 nan 0.000 0.552 359 L N 0.582 121.760 121.223 -0.074 0.000 2.017 359 L HA 0.066 4.421 4.340 0.025 0.000 0.208 359 L C 2.865 179.710 176.870 -0.042 0.000 1.073 359 L CA 1.796 56.576 54.840 -0.099 0.000 0.745 359 L CB -0.658 41.352 42.059 -0.083 0.000 0.894 359 L HN 0.146 nan 8.230 nan 0.000 0.432 360 R N -0.859 119.632 120.500 -0.015 0.000 2.073 360 R HA -0.174 4.182 4.340 0.025 0.000 0.234 360 R C 2.209 178.527 176.300 0.029 0.000 1.134 360 R CA 1.674 57.776 56.100 0.003 0.000 0.952 360 R CB -0.826 29.474 30.300 0.000 0.000 0.850 360 R HN 0.386 nan 8.270 nan 0.000 0.433 361 L N 1.061 122.315 121.223 0.050 0.000 2.042 361 L HA -0.186 4.169 4.340 0.025 0.000 0.210 361 L C 2.236 179.195 176.870 0.147 0.000 1.076 361 L CA 2.321 57.212 54.840 0.086 0.000 0.749 361 L CB -0.742 41.369 42.059 0.087 0.000 0.893 361 L HN 0.214 nan 8.230 nan 0.000 0.432 362 S N -1.048 114.748 115.700 0.159 0.000 2.419 362 S HA -0.254 4.231 4.470 0.025 0.000 0.235 362 S C 1.999 176.708 174.600 0.182 0.000 1.019 362 S CA 1.319 59.614 58.200 0.158 0.000 0.982 362 S CB -0.694 62.331 63.200 -0.292 0.000 0.789 362 S HN 0.592 nan 8.310 nan 0.000 0.490 363 K N 0.471 120.925 120.400 0.091 0.000 2.360 363 K HA 0.036 4.372 4.320 0.025 0.000 0.201 363 K C 1.635 178.292 176.600 0.097 0.000 1.046 363 K CA 1.154 57.491 56.287 0.084 0.000 0.945 363 K CB 0.006 32.531 32.500 0.042 0.000 0.750 363 K HN 0.304 nan 8.250 nan 0.000 0.464 364 E N -0.080 120.183 120.200 0.106 0.000 2.498 364 E HA 0.103 4.468 4.350 0.025 0.000 0.203 364 E C 0.885 177.540 176.600 0.092 0.000 1.013 364 E CA 0.210 56.658 56.400 0.080 0.000 0.927 364 E CB 0.578 30.310 29.700 0.054 0.000 1.012 364 E HN 0.255 nan 8.360 nan 0.000 0.482 365 L N -0.803 120.518 121.223 0.163 0.000 2.640 365 L HA 0.274 4.629 4.340 0.025 0.000 0.230 365 L C 0.953 177.843 176.870 0.033 0.000 1.123 365 L CA 0.375 55.301 54.840 0.144 0.000 0.900 365 L CB 0.347 42.598 42.059 0.319 0.000 1.146 365 L HN 0.138 nan 8.230 nan 0.000 0.484 366 G N -0.560 108.271 108.800 0.051 0.000 2.142 366 G HA2 -0.299 3.677 3.960 0.025 0.000 0.225 366 G HA3 -0.299 3.677 3.960 0.025 0.000 0.225 366 G C -0.162 174.657 174.900 -0.135 0.000 1.015 366 G CA -0.420 44.652 45.100 -0.046 0.000 0.716 366 G HN 0.208 nan 8.290 nan 0.000 0.508 367 Y N -0.777 119.536 120.300 0.022 0.000 2.314 367 Y HA 0.496 5.061 4.550 0.025 0.000 0.334 367 Y C 2.081 177.985 175.900 0.007 0.000 1.266 367 Y CA -0.182 57.927 58.100 0.016 0.000 1.391 367 Y CB 0.631 39.098 38.460 0.012 0.000 1.306 367 Y HN 0.026 nan 8.280 nan 0.000 0.558 368 L N 0.949 122.252 121.223 0.133 0.000 2.083 368 L HA -0.006 4.349 4.340 0.025 0.000 0.209 368 L C 1.036 177.954 176.870 0.080 0.000 1.083 368 L CA 1.514 56.400 54.840 0.076 0.000 0.752 368 L CB -0.429 41.664 42.059 0.056 0.000 0.899 368 L HN 0.894 nan 8.230 nan 0.000 0.433 369 G N -1.826 107.036 108.800 0.104 0.000 2.320 369 G HA2 0.337 4.312 3.960 0.025 0.000 0.296 369 G HA3 0.337 4.312 3.960 0.025 0.000 0.296 369 G C -1.641 173.273 174.900 0.024 0.000 1.306 369 G CA 0.015 45.148 45.100 0.056 0.000 0.836 369 G HN 0.033 nan 8.290 nan 0.000 0.517 370 S N -1.360 114.333 115.700 -0.012 0.000 2.542 370 S HA 0.820 5.305 4.470 0.025 0.000 0.293 370 S C -1.208 173.367 174.600 -0.042 0.000 1.089 370 S CA -0.782 57.386 58.200 -0.054 0.000 0.961 370 S CB 2.097 65.251 63.200 -0.077 0.000 1.062 370 S HN 1.760 nan 8.310 nan 0.000 0.483 371 L N 1.712 122.902 121.223 -0.055 0.000 2.409 371 L HA 0.870 5.225 4.340 0.025 0.000 0.272 371 L C -0.578 176.266 176.870 -0.042 0.000 0.980 371 L CA -0.545 54.272 54.840 -0.037 0.000 0.826 371 L CB 1.519 43.561 42.059 -0.028 0.000 1.268 371 L HN 1.049 nan 8.230 nan 0.000 0.407 372 A N 6.183 128.985 122.820 -0.029 0.000 2.276 372 A HA 0.750 5.086 4.320 0.025 0.000 0.316 372 A C -0.615 176.962 177.584 -0.012 0.000 1.229 372 A CA -0.362 51.659 52.037 -0.027 0.000 0.851 372 A CB 0.257 19.243 19.000 -0.024 0.000 1.165 372 A HN 0.712 nan 8.150 nan 0.000 0.513 373 I N 2.497 123.063 120.570 -0.007 0.000 2.354 373 I HA 0.391 4.576 4.170 0.025 0.000 0.286 373 I C -0.306 175.813 176.117 0.002 0.000 1.007 373 I CA -0.150 61.152 61.300 0.003 0.000 1.167 373 I CB 1.144 39.153 38.000 0.015 0.000 1.320 373 I HN 0.710 nan 8.210 nan 0.000 0.458 374 C N 4.977 124.278 119.300 0.002 0.000 3.173 374 C HA 0.412 4.888 4.460 0.025 0.000 0.310 374 C C 0.728 175.720 174.990 0.003 0.000 1.306 374 C CA -0.497 58.523 59.018 0.003 0.000 1.426 374 C CB 2.067 29.806 27.740 -0.002 0.000 1.800 374 C HN 0.840 nan 8.230 nan 0.000 0.470 375 N N 0.566 119.269 118.700 0.005 0.000 2.254 375 N HA 0.257 5.012 4.740 0.025 0.000 0.190 375 N C -0.674 174.837 175.510 0.001 0.000 1.107 375 N CA 0.482 53.535 53.050 0.004 0.000 0.869 375 N CB 0.485 38.976 38.487 0.008 0.000 0.983 375 N HN 0.493 nan 8.380 nan 0.000 0.487 376 V N 3.303 123.216 119.914 -0.001 0.000 2.350 376 V HA 0.441 4.576 4.120 0.025 0.000 0.285 376 V C -2.273 173.819 176.094 -0.003 0.000 1.014 376 V CA -1.763 60.535 62.300 -0.003 0.000 0.831 376 V CB 1.534 33.355 31.823 -0.004 0.000 1.000 376 V HN 0.063 nan 8.190 nan 0.000 0.433 377 P HA 0.194 nan 4.420 nan 0.000 0.271 377 P C 0.937 178.236 177.300 -0.003 0.000 1.216 377 P CA 0.951 64.050 63.100 -0.002 0.000 0.776 377 P CB 1.078 32.777 31.700 -0.001 0.000 0.881 378 G N 1.619 110.417 108.800 -0.003 0.000 2.168 378 G HA2 -0.251 3.724 3.960 0.025 0.000 0.263 378 G HA3 -0.251 3.724 3.960 0.025 0.000 0.263 378 G C 0.358 175.255 174.900 -0.004 0.000 0.977 378 G CA 0.474 45.572 45.100 -0.003 0.000 0.659 378 G HN 0.883 nan 8.290 nan 0.000 0.533 379 S N -0.579 115.118 115.700 -0.005 0.000 2.624 379 S HA 0.667 5.152 4.470 0.025 0.000 0.263 379 S C 1.591 176.187 174.600 -0.007 0.000 1.287 379 S CA 0.587 58.784 58.200 -0.006 0.000 0.990 379 S CB 1.641 64.838 63.200 -0.006 0.000 0.950 379 S HN 0.577 nan 8.310 nan 0.000 0.561 380 S N 0.686 116.382 115.700 -0.007 0.000 2.365 380 S HA -0.104 4.381 4.470 0.025 0.000 0.225 380 S C 1.786 176.379 174.600 -0.012 0.000 1.039 380 S CA 1.470 59.664 58.200 -0.009 0.000 1.033 380 S CB -0.826 62.369 63.200 -0.008 0.000 0.887 380 S HN 0.603 nan 8.310 nan 0.000 0.447 381 L N 0.917 122.131 121.223 -0.014 0.000 2.131 381 L HA -0.086 4.269 4.340 0.025 0.000 0.210 381 L C 2.308 179.167 176.870 -0.019 0.000 1.092 381 L CA 0.725 55.553 54.840 -0.021 0.000 0.759 381 L CB -0.498 41.547 42.059 -0.022 0.000 0.903 381 L HN 0.200 nan 8.230 nan 0.000 0.435 382 V N -0.416 119.490 119.914 -0.014 0.000 2.283 382 V HA -0.235 3.901 4.120 0.025 0.000 0.243 382 V C 2.566 178.654 176.094 -0.011 0.000 1.039 382 V CA 1.611 63.904 62.300 -0.012 0.000 1.016 382 V CB -0.515 31.303 31.823 -0.008 0.000 0.650 382 V HN 0.393 nan 8.190 nan 0.000 0.449 383 R N 0.039 120.534 120.500 -0.009 0.000 2.105 383 R HA -0.171 4.184 4.340 0.025 0.000 0.239 383 R C 2.038 178.333 176.300 -0.009 0.000 1.135 383 R CA 1.683 57.778 56.100 -0.007 0.000 0.967 383 R CB -0.249 30.048 30.300 -0.006 0.000 0.861 383 R HN 0.616 nan 8.270 nan 0.000 0.442 384 E N 0.045 120.238 120.200 -0.012 0.000 2.489 384 E HA 0.066 4.432 4.350 0.025 0.000 0.193 384 E C -0.025 176.565 176.600 -0.017 0.000 1.057 384 E CA -0.089 56.303 56.400 -0.013 0.000 0.866 384 E CB 0.546 30.237 29.700 -0.014 0.000 0.916 384 E HN 0.087 nan 8.360 nan 0.000 0.500 385 S N 0.825 116.513 115.700 -0.020 0.000 2.646 385 S HA 0.065 4.550 4.470 0.025 0.000 0.276 385 S C 0.592 175.183 174.600 -0.016 0.000 1.222 385 S CA -0.778 57.407 58.200 -0.025 0.000 1.014 385 S CB 1.201 64.383 63.200 -0.031 0.000 0.991 385 S HN 0.087 nan 8.310 nan 0.000 0.533 386 D N 0.595 120.987 120.400 -0.014 0.000 2.117 386 D HA 0.049 4.704 4.640 0.025 0.000 0.198 386 D C 0.320 176.617 176.300 -0.006 0.000 0.982 386 D CA 1.260 55.256 54.000 -0.006 0.000 0.828 386 D CB 0.087 40.887 40.800 -0.001 0.000 0.967 386 D HN 0.286 nan 8.370 nan 0.000 0.464 387 L N -0.419 120.798 121.223 -0.009 0.000 2.354 387 L HA 0.663 5.019 4.340 0.025 0.000 0.264 387 L C -0.688 176.176 176.870 -0.010 0.000 1.008 387 L CA -0.937 53.899 54.840 -0.007 0.000 0.819 387 L CB 2.371 44.427 42.059 -0.005 0.000 1.339 387 L HN -0.178 nan 8.230 nan 0.000 0.420 388 A N 2.708 125.524 122.820 -0.006 0.000 2.455 388 A HA 0.814 5.149 4.320 0.025 0.000 0.300 388 A C -1.412 176.170 177.584 -0.002 0.000 1.040 388 A CA -0.388 51.646 52.037 -0.006 0.000 0.697 388 A CB 1.531 20.527 19.000 -0.007 0.000 1.265 388 A HN 0.618 nan 8.150 nan 0.000 0.407 389 L N 3.692 124.914 121.223 -0.000 0.000 2.345 389 L HA 0.381 4.737 4.340 0.025 0.000 0.274 389 L C -0.448 176.422 176.870 0.001 0.000 0.999 389 L CA -0.567 54.274 54.840 0.002 0.000 0.849 389 L CB 1.515 43.578 42.059 0.006 0.000 1.220 389 L HN 0.653 nan 8.230 nan 0.000 0.422 390 M N 1.186 120.786 119.600 -0.000 0.000 2.233 390 M HA 0.151 4.647 4.480 0.025 0.000 0.350 390 M C 1.449 177.748 176.300 -0.001 0.000 1.176 390 M CA -0.044 55.256 55.300 -0.000 0.000 1.150 390 M CB 0.881 33.480 32.600 -0.000 0.000 1.530 390 M HN 0.615 nan 8.290 nan 0.000 0.459 391 T N -1.662 112.892 114.554 -0.000 0.000 3.043 391 T HA -0.016 4.350 4.350 0.025 0.000 0.263 391 T C 0.633 175.332 174.700 -0.001 0.000 1.094 391 T CA 0.370 62.469 62.100 -0.002 0.000 1.127 391 T CB -0.193 68.675 68.868 -0.001 0.000 0.905 391 T HN 0.680 nan 8.240 nan 0.000 0.490 392 N N 0.901 119.601 118.700 0.001 0.000 2.735 392 N HA -0.162 4.593 4.740 0.025 0.000 0.248 392 N C 0.681 176.193 175.510 0.004 0.000 1.083 392 N CA 0.774 53.826 53.050 0.002 0.000 0.703 392 N CB -1.504 36.983 38.487 0.001 0.000 1.005 392 N HN 0.738 nan 8.380 nan 0.000 0.550 393 A N -0.359 122.464 122.820 0.005 0.000 2.218 393 A HA 0.518 4.853 4.320 0.025 0.000 0.209 393 A C 1.388 178.977 177.584 0.009 0.000 1.168 393 A CA 1.294 53.335 52.037 0.006 0.000 0.804 393 A CB -0.005 19.000 19.000 0.008 0.000 0.834 393 A HN 1.380 nan 8.150 nan 0.000 0.482 394 G N -0.747 108.059 108.800 0.009 0.000 2.746 394 G HA2 0.083 4.058 3.960 0.025 0.000 0.685 394 G HA3 0.083 4.058 3.960 0.025 0.000 0.685 394 G C 0.037 174.942 174.900 0.008 0.000 1.350 394 G CA -0.271 44.836 45.100 0.012 0.000 0.837 394 G HN 1.486 nan 8.290 nan 0.000 0.564 395 T N -1.726 112.832 114.554 0.006 0.000 2.940 395 T HA 0.456 4.821 4.350 0.025 0.000 0.309 395 T C 0.279 174.973 174.700 -0.009 0.000 1.056 395 T CA 0.708 62.804 62.100 -0.007 0.000 1.137 395 T CB 1.785 70.643 68.868 -0.017 0.000 0.976 395 T HN 0.835 nan 8.240 nan 0.000 0.547 396 E N 2.375 122.562 120.200 -0.022 0.000 2.145 396 E HA 0.296 4.661 4.350 0.025 0.000 0.262 396 E C 0.329 176.893 176.600 -0.061 0.000 0.883 396 E CA -0.852 55.535 56.400 -0.022 0.000 0.748 396 E CB 0.608 30.305 29.700 -0.006 0.000 1.140 396 E HN 0.596 nan 8.360 nan 0.000 0.417 397 I N 2.828 123.334 120.570 -0.106 0.000 2.867 397 I HA 0.099 4.284 4.170 0.025 0.000 0.265 397 I C 1.390 177.428 176.117 -0.131 0.000 1.162 397 I CA 0.503 61.665 61.300 -0.231 0.000 1.471 397 I CB -0.978 36.628 38.000 -0.657 0.000 1.123 397 I HN 0.517 nan 8.210 nan 0.000 0.440 398 G N 1.060 109.850 108.800 -0.016 0.000 2.321 398 G HA2 0.219 4.194 3.960 0.025 0.000 0.237 398 G HA3 0.219 4.194 3.960 0.025 0.000 0.237 398 G C 1.139 176.039 174.900 0.001 0.000 1.282 398 G CA -0.231 44.890 45.100 0.035 0.000 0.886 398 G HN 0.026 nan 8.290 nan 0.000 0.528 399 V N 2.726 122.645 119.914 0.009 0.000 2.490 399 V HA -0.060 4.075 4.120 0.025 0.000 0.250 399 V C 2.155 178.249 176.094 0.000 0.000 1.061 399 V CA 2.000 64.301 62.300 0.003 0.000 1.064 399 V CB -0.807 31.025 31.823 0.013 0.000 0.670 399 V HN 0.895 nan 8.190 nan 0.000 0.461 400 A N -0.213 122.606 122.820 -0.002 0.000 2.328 400 A HA 0.493 4.828 4.320 0.025 0.000 0.284 400 A C 0.431 178.003 177.584 -0.021 0.000 1.160 400 A CA 0.018 52.045 52.037 -0.017 0.000 0.818 400 A CB 0.408 19.392 19.000 -0.027 0.000 1.087 400 A HN 0.275 nan 8.150 nan 0.000 0.504 401 S N 0.855 116.542 115.700 -0.022 0.000 2.548 401 S HA 0.421 4.906 4.470 0.025 0.000 0.277 401 S C 1.343 175.937 174.600 -0.011 0.000 1.315 401 S CA 0.237 58.437 58.200 0.001 0.000 1.050 401 S CB 0.789 64.011 63.200 0.037 0.000 0.918 401 S HN 0.985 nan 8.310 nan 0.000 0.497 402 T N 1.497 116.060 114.554 0.015 0.000 3.429 402 T HA 0.138 4.504 4.350 0.025 0.000 0.212 402 T C 1.555 176.299 174.700 0.073 0.000 0.980 402 T CA -0.265 61.843 62.100 0.013 0.000 1.201 402 T CB -0.486 68.357 68.868 -0.042 0.000 1.289 402 T HN 0.545 nan 8.240 nan 0.000 0.346 403 K N 2.178 122.595 120.400 0.028 0.000 2.209 403 K HA 0.231 4.567 4.320 0.025 0.000 0.204 403 K C 2.417 179.048 176.600 0.052 0.000 1.048 403 K CA 1.226 57.531 56.287 0.030 0.000 0.940 403 K CB -0.576 31.925 32.500 0.002 0.000 0.729 403 K HN 0.384 nan 8.250 nan 0.000 0.451 404 A N 1.151 124.010 122.820 0.065 0.000 1.972 404 A HA -0.099 4.237 4.320 0.025 0.000 0.219 404 A C 1.922 179.569 177.584 0.105 0.000 1.169 404 A CA 1.035 53.113 52.037 0.068 0.000 0.635 404 A CB -0.667 18.370 19.000 0.062 0.000 0.810 404 A HN 0.504 nan 8.150 nan 0.000 0.446 405 F N 1.807 121.750 119.950 -0.012 0.000 2.128 405 F HA -0.136 4.407 4.527 0.027 0.000 0.295 405 F C 2.694 178.497 175.800 0.006 0.000 1.100 405 F CA 2.341 60.335 58.000 -0.009 0.000 1.260 405 F CB -0.636 38.349 39.000 -0.024 0.000 1.009 405 F HN 0.305 nan 8.300 nan 0.000 0.476 406 T N -2.612 111.956 114.554 0.023 0.000 2.867 406 T HA -0.158 4.207 4.350 0.025 0.000 0.268 406 T C 1.952 176.604 174.700 -0.080 0.000 1.057 406 T CA 1.572 63.626 62.100 -0.077 0.000 1.136 406 T CB -1.415 67.477 68.868 0.041 0.000 0.874 406 T HN 0.451 nan 8.240 nan 0.000 0.466 407 T N -0.071 114.461 114.554 -0.037 0.000 2.904 407 T HA -0.029 4.337 4.350 0.025 0.000 0.267 407 T C 2.086 176.758 174.700 -0.048 0.000 1.059 407 T CA 0.802 62.883 62.100 -0.032 0.000 1.137 407 T CB -0.497 68.364 68.868 -0.011 0.000 0.879 407 T HN 0.424 nan 8.240 nan 0.000 0.467 408 Q N 0.641 120.398 119.800 -0.072 0.000 2.084 408 Q HA 0.066 4.422 4.340 0.025 0.000 0.202 408 Q C 2.379 178.333 176.000 -0.077 0.000 0.978 408 Q CA 1.388 57.150 55.803 -0.069 0.000 0.844 408 Q CB -0.450 28.236 28.738 -0.085 0.000 0.898 408 Q HN 0.522 nan 8.270 nan 0.000 0.426 409 L N -0.197 120.928 121.223 -0.163 0.000 2.083 409 L HA -0.201 4.154 4.340 0.025 0.000 0.209 409 L C 2.390 179.287 176.870 0.046 0.000 1.083 409 L CA 1.180 56.005 54.840 -0.026 0.000 0.752 409 L CB -0.604 41.406 42.059 -0.083 0.000 0.899 409 L HN 0.266 nan 8.230 nan 0.000 0.433 410 T N -0.591 113.944 114.554 -0.031 0.000 2.708 410 T HA -0.152 4.213 4.350 0.025 0.000 0.266 410 T C 2.009 176.669 174.700 -0.066 0.000 1.037 410 T CA 1.397 63.461 62.100 -0.061 0.000 1.146 410 T CB -0.210 68.629 68.868 -0.048 0.000 0.865 410 T HN 0.058 nan 8.240 nan 0.000 0.435 411 V N 1.510 121.404 119.914 -0.034 0.000 2.343 411 V HA -0.124 4.011 4.120 0.025 0.000 0.247 411 V C 2.492 178.582 176.094 -0.007 0.000 1.051 411 V CA 1.445 63.733 62.300 -0.020 0.000 1.036 411 V CB -0.734 31.087 31.823 -0.002 0.000 0.654 411 V HN 0.412 nan 8.190 nan 0.000 0.451 412 L N -0.937 120.303 121.223 0.030 0.000 2.042 412 L HA -0.210 4.145 4.340 0.025 0.000 0.210 412 L C 2.433 179.252 176.870 -0.085 0.000 1.076 412 L CA 1.281 56.163 54.840 0.071 0.000 0.749 412 L CB -0.594 41.568 42.059 0.171 0.000 0.893 412 L HN 0.311 nan 8.230 nan 0.000 0.432 413 L N -0.724 120.381 121.223 -0.195 0.000 2.083 413 L HA -0.199 4.156 4.340 0.025 0.000 0.209 413 L C 2.446 179.120 176.870 -0.327 0.000 1.083 413 L CA 1.726 56.258 54.840 -0.512 0.000 0.752 413 L CB -0.376 41.191 42.059 -0.820 0.000 0.899 413 L HN 0.188 nan 8.230 nan 0.000 0.433 414 M N -1.832 117.649 119.600 -0.198 0.000 2.117 414 M HA -0.229 4.267 4.480 0.025 0.000 0.262 414 M C 2.113 178.360 176.300 -0.088 0.000 1.065 414 M CA 1.530 56.749 55.300 -0.134 0.000 1.114 414 M CB -0.436 32.112 32.600 -0.086 0.000 1.361 414 M HN 0.322 nan 8.290 nan 0.000 0.408 415 L N 0.038 121.238 121.223 -0.037 0.000 2.093 415 L HA -0.109 4.246 4.340 0.025 0.000 0.208 415 L C 2.176 179.089 176.870 0.071 0.000 1.085 415 L CA 1.447 56.324 54.840 0.060 0.000 0.755 415 L CB -0.524 41.641 42.059 0.177 0.000 0.904 415 L HN 0.008 nan 8.230 nan 0.000 0.435 416 V N 0.021 119.878 119.914 -0.096 0.000 2.287 416 V HA -0.334 3.801 4.120 0.025 0.000 0.248 416 V C 2.783 178.823 176.094 -0.089 0.000 1.053 416 V CA 1.726 63.930 62.300 -0.160 0.000 1.027 416 V CB -1.400 30.169 31.823 -0.423 0.000 0.646 416 V HN 0.609 nan 8.190 nan 0.000 0.447 417 A N 0.332 123.065 122.820 -0.146 0.000 1.858 417 A HA -0.286 4.049 4.320 0.025 0.000 0.216 417 A C 2.234 179.770 177.584 -0.079 0.000 1.190 417 A CA 2.418 54.375 52.037 -0.132 0.000 0.617 417 A CB -0.575 18.326 19.000 -0.165 0.000 0.827 417 A HN 0.504 nan 8.150 nan 0.000 0.443 418 K N 0.241 120.610 120.400 -0.051 0.000 2.063 418 K HA -0.064 4.272 4.320 0.025 0.000 0.208 418 K C 1.708 178.307 176.600 -0.001 0.000 1.048 418 K CA 1.756 58.029 56.287 -0.025 0.000 0.928 418 K CB -0.669 31.826 32.500 -0.009 0.000 0.713 418 K HN 0.465 nan 8.250 nan 0.000 0.442 419 L N 0.855 122.098 121.223 0.034 0.000 2.141 419 L HA -0.133 4.222 4.340 0.025 0.000 0.209 419 L C 2.457 179.346 176.870 0.032 0.000 1.094 419 L CA 1.412 56.284 54.840 0.053 0.000 0.763 419 L CB -0.706 41.427 42.059 0.123 0.000 0.908 419 L HN 0.379 nan 8.230 nan 0.000 0.437 420 S N -0.386 115.320 115.700 0.011 0.000 2.399 420 S HA -0.224 4.261 4.470 0.025 0.000 0.231 420 S C 2.140 176.727 174.600 -0.022 0.000 1.022 420 S CA 0.766 58.962 58.200 -0.005 0.000 0.983 420 S CB -0.347 62.834 63.200 -0.032 0.000 0.803 420 S HN 0.362 nan 8.310 nan 0.000 0.480 421 R N 0.949 121.428 120.500 -0.036 0.000 2.073 421 R HA 0.168 4.524 4.340 0.025 0.000 0.229 421 R C 2.311 178.600 176.300 -0.019 0.000 1.120 421 R CA 1.168 57.243 56.100 -0.041 0.000 0.967 421 R CB -0.493 29.773 30.300 -0.057 0.000 0.862 421 R HN 0.480 nan 8.270 nan 0.000 0.436 422 L N 0.623 121.841 121.223 -0.009 0.000 2.191 422 L HA -0.145 4.210 4.340 0.025 0.000 0.212 422 L C 1.953 178.825 176.870 0.003 0.000 1.103 422 L CA 1.353 56.193 54.840 -0.001 0.000 0.769 422 L CB -0.219 41.844 42.059 0.006 0.000 0.908 422 L HN 0.091 nan 8.230 nan 0.000 0.438 423 K N 0.107 120.510 120.400 0.006 0.000 2.444 423 K HA 0.132 4.468 4.320 0.025 0.000 0.193 423 K C 1.045 177.647 176.600 0.004 0.000 1.024 423 K CA 0.508 56.800 56.287 0.009 0.000 1.077 423 K CB 0.296 32.806 32.500 0.018 0.000 0.833 423 K HN 0.345 nan 8.250 nan 0.000 0.517 424 G N 2.263 111.061 108.800 -0.002 0.000 2.273 424 G HA2 -0.266 3.709 3.960 0.025 0.000 0.280 424 G HA3 -0.266 3.709 3.960 0.025 0.000 0.280 424 G C 0.061 174.958 174.900 -0.005 0.000 1.047 424 G CA 0.086 45.183 45.100 -0.005 0.000 0.869 424 G HN 0.162 nan 8.290 nan 0.000 0.502 425 L N -0.547 120.671 121.223 -0.009 0.000 2.468 425 L HA 0.350 4.705 4.340 0.025 0.000 0.254 425 L C 1.086 177.945 176.870 -0.018 0.000 1.171 425 L CA -0.920 53.916 54.840 -0.008 0.000 0.809 425 L CB 0.296 42.352 42.059 -0.006 0.000 1.155 425 L HN 0.137 nan 8.230 nan 0.000 0.473 426 D N 0.516 120.909 120.400 -0.011 0.000 2.586 426 D HA -0.054 4.602 4.640 0.025 0.000 0.234 426 D C 0.712 176.988 176.300 -0.041 0.000 1.132 426 D CA 0.368 54.361 54.000 -0.012 0.000 0.860 426 D CB 1.418 42.219 40.800 0.001 0.000 1.159 426 D HN 0.639 nan 8.370 nan 0.000 0.490 427 A N 3.290 126.081 122.820 -0.047 0.000 2.131 427 A HA -0.193 4.143 4.320 0.025 0.000 0.220 427 A C 2.168 179.653 177.584 -0.166 0.000 1.158 427 A CA 1.762 53.718 52.037 -0.135 0.000 0.665 427 A CB -0.346 18.611 19.000 -0.071 0.000 0.795 427 A HN 0.648 nan 8.150 nan 0.000 0.460 428 S N 0.012 115.707 115.700 -0.008 0.000 2.423 428 S HA -0.105 4.380 4.470 0.025 0.000 0.231 428 S C 1.734 176.324 174.600 -0.016 0.000 1.014 428 S CA 1.212 59.446 58.200 0.057 0.000 0.965 428 S CB -0.705 62.537 63.200 0.071 0.000 0.785 428 S HN 0.504 nan 8.310 nan 0.000 0.495 429 I N 2.237 122.771 120.570 -0.061 0.000 2.163 429 I HA -0.207 3.978 4.170 0.025 0.000 0.243 429 I C 2.943 178.980 176.117 -0.132 0.000 1.085 429 I CA 1.986 63.239 61.300 -0.078 0.000 1.347 429 I CB -0.382 37.576 38.000 -0.071 0.000 1.044 429 I HN 0.421 nan 8.210 nan 0.000 0.408 430 E N 0.163 120.244 120.200 -0.199 0.000 2.110 430 E HA -0.257 4.109 4.350 0.025 0.000 0.193 430 E C 2.231 178.680 176.600 -0.251 0.000 0.988 430 E CA 1.216 57.466 56.400 -0.250 0.000 0.804 430 E CB 0.020 29.542 29.700 -0.297 0.000 0.745 430 E HN 0.523 nan 8.360 nan 0.000 0.458 431 H N 0.759 119.744 119.070 -0.142 0.000 2.353 431 H HA -0.094 4.478 4.556 0.025 0.000 0.300 431 H C 1.742 176.935 175.328 -0.226 0.000 1.090 431 H CA 1.538 57.443 56.048 -0.238 0.000 1.327 431 H CB -0.304 29.403 29.762 -0.091 0.000 1.383 431 H HN 0.272 nan 8.280 nan 0.000 0.508 432 D N 0.525 120.951 120.400 0.042 0.000 2.116 432 D HA -0.124 4.531 4.640 0.025 0.000 0.193 432 D C 2.453 178.718 176.300 -0.058 0.000 0.998 432 D CA 0.764 54.783 54.000 0.032 0.000 0.836 432 D CB -0.430 40.370 40.800 -0.000 0.000 0.951 432 D HN 0.316 nan 8.370 nan 0.000 0.449 433 I N 0.117 120.602 120.570 -0.142 0.000 2.179 433 I HA -0.241 3.944 4.170 0.025 0.000 0.242 433 I C 2.404 178.410 176.117 -0.185 0.000 1.088 433 I CA 0.634 61.809 61.300 -0.209 0.000 1.357 433 I CB -0.172 37.667 38.000 -0.268 0.000 1.051 433 I HN -0.088 nan 8.210 nan 0.000 0.409 434 V N 0.393 120.184 119.914 -0.206 0.000 2.343 434 V HA -0.301 3.834 4.120 0.025 0.000 0.247 434 V C 2.501 178.493 176.094 -0.169 0.000 1.051 434 V CA 1.863 64.035 62.300 -0.212 0.000 1.036 434 V CB -0.940 30.726 31.823 -0.262 0.000 0.654 434 V HN 0.424 nan 8.190 nan 0.000 0.451 435 H N 0.363 119.411 119.070 -0.038 0.000 2.357 435 H HA -0.049 4.523 4.556 0.025 0.000 0.301 435 H C 2.427 177.719 175.328 -0.060 0.000 1.082 435 H CA 1.554 57.576 56.048 -0.045 0.000 1.342 435 H CB -0.841 28.898 29.762 -0.038 0.000 1.389 435 H HN 0.467 nan 8.280 nan 0.000 0.511 436 G N 0.882 109.701 108.800 0.033 0.000 2.421 436 G HA2 -0.186 3.790 3.960 0.025 0.000 0.216 436 G HA3 -0.186 3.790 3.960 0.025 0.000 0.216 436 G C 1.975 176.848 174.900 -0.045 0.000 1.171 436 G CA 0.563 45.645 45.100 -0.030 0.000 0.775 436 G HN 0.270 nan 8.290 nan 0.000 0.543 437 L N -0.202 120.977 121.223 -0.073 0.000 2.046 437 L HA -0.135 4.220 4.340 0.025 0.000 0.208 437 L C 3.175 180.025 176.870 -0.033 0.000 1.077 437 L CA 1.275 56.074 54.840 -0.069 0.000 0.747 437 L CB -0.406 41.591 42.059 -0.103 0.000 0.896 437 L HN 0.295 nan 8.230 nan 0.000 0.432 438 Q N -0.674 119.115 119.800 -0.018 0.000 2.224 438 Q HA -0.154 4.201 4.340 0.025 0.000 0.203 438 Q C 2.247 178.252 176.000 0.009 0.000 0.970 438 Q CA 1.367 57.171 55.803 0.002 0.000 0.865 438 Q CB -0.119 28.632 28.738 0.022 0.000 0.922 438 Q HN 0.555 nan 8.270 nan 0.000 0.445 439 A N 0.329 123.153 122.820 0.008 0.000 2.072 439 A HA -0.074 4.262 4.320 0.025 0.000 0.216 439 A C 1.913 179.498 177.584 0.001 0.000 1.156 439 A CA 0.318 52.355 52.037 -0.001 0.000 0.701 439 A CB -0.264 18.726 19.000 -0.017 0.000 0.816 439 A HN 0.306 nan 8.150 nan 0.000 0.458 440 L N 0.684 121.909 121.223 0.003 0.000 2.012 440 L HA -0.080 4.276 4.340 0.025 0.000 0.210 440 L C -0.761 176.139 176.870 0.050 0.000 1.073 440 L CA 2.460 57.319 54.840 0.031 0.000 0.748 440 L CB -1.137 40.938 42.059 0.026 0.000 0.891 440 L HN 0.163 nan 8.230 nan 0.000 0.431 441 P HA -0.185 nan 4.420 nan 0.000 0.215 441 P C 1.955 179.280 177.300 0.041 0.000 1.157 441 P CA 2.217 65.336 63.100 0.031 0.000 0.874 441 P CB -0.272 31.440 31.700 0.021 0.000 0.790 442 S N -0.932 114.791 115.700 0.038 0.000 2.406 442 S HA -0.077 4.408 4.470 0.025 0.000 0.228 442 S C 2.020 176.658 174.600 0.063 0.000 1.020 442 S CA 0.584 58.809 58.200 0.042 0.000 0.965 442 S CB -0.816 62.400 63.200 0.027 0.000 0.798 442 S HN 0.031 nan 8.310 nan 0.000 0.488 443 R N 0.668 121.216 120.500 0.080 0.000 2.075 443 R HA 0.142 4.497 4.340 0.025 0.000 0.232 443 R C 2.298 178.756 176.300 0.264 0.000 1.126 443 R CA 1.633 57.828 56.100 0.158 0.000 0.963 443 R CB -0.592 29.765 30.300 0.096 0.000 0.858 443 R HN 0.466 nan 8.270 nan 0.000 0.435 444 I N 0.726 121.405 120.570 0.182 0.000 2.286 444 I HA -0.246 3.940 4.170 0.025 0.000 0.248 444 I C 2.128 178.246 176.117 0.002 0.000 1.115 444 I CA 1.345 62.674 61.300 0.048 0.000 1.392 444 I CB -0.219 37.781 38.000 -0.001 0.000 1.065 444 I HN 0.212 nan 8.210 nan 0.000 0.418 445 E N 0.154 120.375 120.200 0.034 0.000 2.118 445 E HA -0.302 4.063 4.350 0.025 0.000 0.195 445 E C 2.100 178.729 176.600 0.048 0.000 0.992 445 E CA 1.156 57.579 56.400 0.038 0.000 0.804 445 E CB 0.027 29.758 29.700 0.052 0.000 0.741 445 E HN 0.297 nan 8.360 nan 0.000 0.458 446 Q N 0.490 120.330 119.800 0.066 0.000 2.020 446 Q HA -0.170 4.185 4.340 0.025 0.000 0.202 446 Q C 2.062 178.096 176.000 0.058 0.000 0.982 446 Q CA 1.810 57.656 55.803 0.072 0.000 0.838 446 Q CB -0.260 28.532 28.738 0.091 0.000 0.899 446 Q HN 0.312 nan 8.270 nan 0.000 0.423 447 M N -0.751 118.876 119.600 0.045 0.000 2.108 447 M HA -0.142 4.353 4.480 0.025 0.000 0.261 447 M C 1.490 177.752 176.300 -0.064 0.000 1.066 447 M CA 1.501 56.777 55.300 -0.040 0.000 1.107 447 M CB -0.133 32.331 32.600 -0.226 0.000 1.356 447 M HN 0.309 nan 8.290 nan 0.000 0.406 448 L N 0.258 121.435 121.223 -0.077 0.000 2.450 448 L HA -0.134 4.221 4.340 0.025 0.000 0.224 448 L C 2.378 179.297 176.870 0.083 0.000 1.149 448 L CA 1.154 55.944 54.840 -0.083 0.000 0.816 448 L CB -0.709 41.256 42.059 -0.157 0.000 0.932 448 L HN 0.570 nan 8.230 nan 0.000 0.449 449 S N -1.650 114.095 115.700 0.075 0.000 2.501 449 S HA -0.069 4.416 4.470 0.025 0.000 0.220 449 S C 1.173 175.820 174.600 0.077 0.000 0.997 449 S CA -0.131 58.128 58.200 0.098 0.000 0.919 449 S CB -0.044 63.205 63.200 0.082 0.000 0.778 449 S HN 0.487 nan 8.310 nan 0.000 0.523 450 Q N 2.098 121.931 119.800 0.055 0.000 2.735 450 Q HA 0.243 4.598 4.340 0.025 0.000 0.380 450 Q C -0.419 175.602 176.000 0.036 0.000 1.060 450 Q CA -0.173 55.655 55.803 0.042 0.000 1.025 450 Q CB 0.165 28.925 28.738 0.036 0.000 1.350 450 Q HN 0.438 nan 8.270 nan 0.000 0.424 451 D N 0.818 121.255 120.400 0.061 0.000 3.134 451 D HA 0.011 4.666 4.640 0.025 0.000 0.248 451 D C 0.173 176.458 176.300 -0.026 0.000 1.273 451 D CA -0.028 54.007 54.000 0.059 0.000 0.904 451 D CB 0.407 41.328 40.800 0.201 0.000 1.089 451 D HN -0.012 nan 8.370 nan 0.000 0.478 452 K N 0.095 120.475 120.400 -0.034 0.000 2.493 452 K HA 0.157 4.493 4.320 0.025 0.000 0.201 452 K C 1.879 178.442 176.600 -0.061 0.000 1.355 452 K CA -0.001 56.254 56.287 -0.054 0.000 0.953 452 K CB -0.021 32.467 32.500 -0.020 0.000 1.316 452 K HN 0.041 nan 8.250 nan 0.000 0.522 453 R N 0.944 121.425 120.500 -0.032 0.000 2.148 453 R HA 0.132 4.487 4.340 0.025 0.000 0.223 453 R C 1.834 178.103 176.300 -0.052 0.000 1.088 453 R CA 0.703 56.785 56.100 -0.031 0.000 0.985 453 R CB 0.013 30.309 30.300 -0.006 0.000 0.880 453 R HN 0.014 nan 8.270 nan 0.000 0.451 454 I N 0.557 121.097 120.570 -0.049 0.000 2.286 454 I HA -0.189 3.996 4.170 0.025 0.000 0.245 454 I C 1.924 177.937 176.117 -0.174 0.000 1.104 454 I CA 1.404 62.672 61.300 -0.055 0.000 1.397 454 I CB -1.140 36.866 38.000 0.010 0.000 1.072 454 I HN 0.242 nan 8.210 nan 0.000 0.417 455 E N 1.017 121.027 120.200 -0.317 0.000 2.085 455 E HA -0.208 4.157 4.350 0.025 0.000 0.194 455 E C 2.341 178.845 176.600 -0.160 0.000 0.994 455 E CA 1.542 57.726 56.400 -0.360 0.000 0.801 455 E CB -0.020 29.464 29.700 -0.359 0.000 0.743 455 E HN 0.489 nan 8.360 nan 0.000 0.453 456 A N 0.804 123.555 122.820 -0.116 0.000 1.902 456 A HA -0.166 4.169 4.320 0.025 0.000 0.217 456 A C 2.110 179.643 177.584 -0.085 0.000 1.181 456 A CA 1.042 53.033 52.037 -0.076 0.000 0.623 456 A CB -0.491 18.476 19.000 -0.055 0.000 0.818 456 A HN 0.274 nan 8.150 nan 0.000 0.443 457 L N -0.316 120.830 121.223 -0.128 0.000 2.093 457 L HA -0.008 4.347 4.340 0.025 0.000 0.208 457 L C 2.610 179.325 176.870 -0.259 0.000 1.085 457 L CA 1.966 56.672 54.840 -0.224 0.000 0.755 457 L CB -0.638 41.232 42.059 -0.314 0.000 0.904 457 L HN 0.331 nan 8.230 nan 0.000 0.435 458 A N -0.604 122.110 122.820 -0.178 0.000 1.908 458 A HA -0.242 4.093 4.320 0.025 0.000 0.218 458 A C 2.140 179.718 177.584 -0.009 0.000 1.181 458 A CA 1.882 53.864 52.037 -0.093 0.000 0.627 458 A CB -0.629 18.374 19.000 0.006 0.000 0.818 458 A HN 0.625 nan 8.150 nan 0.000 0.445 459 E N -0.303 119.887 120.200 -0.017 0.000 2.110 459 E HA -0.205 4.160 4.350 0.025 0.000 0.193 459 E C 1.370 177.994 176.600 0.040 0.000 0.988 459 E CA 1.209 57.614 56.400 0.008 0.000 0.804 459 E CB -0.230 29.467 29.700 -0.006 0.000 0.745 459 E HN 0.532 nan 8.360 nan 0.000 0.458 460 D N -0.358 120.081 120.400 0.065 0.000 2.178 460 D HA -0.104 4.552 4.640 0.025 0.000 0.202 460 D C 1.193 177.613 176.300 0.200 0.000 0.974 460 D CA 0.833 54.906 54.000 0.121 0.000 0.841 460 D CB -0.013 40.871 40.800 0.142 0.000 0.953 460 D HN 0.113 nan 8.370 nan 0.000 0.478 461 F N 0.328 120.194 119.950 -0.140 0.000 2.698 461 F HA 0.071 4.616 4.527 0.030 0.000 0.295 461 F C 2.361 178.108 175.800 -0.089 0.000 1.124 461 F CA 0.054 57.980 58.000 -0.124 0.000 1.426 461 F CB -0.573 38.360 39.000 -0.111 0.000 1.120 461 F HN -0.110 nan 8.300 nan 0.000 0.583 462 S N -0.092 115.670 115.700 0.102 0.000 2.442 462 S HA -0.175 4.311 4.470 0.025 0.000 0.236 462 S C 1.290 175.871 174.600 -0.032 0.000 1.007 462 S CA 1.461 59.679 58.200 0.031 0.000 0.965 462 S CB -0.558 62.652 63.200 0.017 0.000 0.773 462 S HN 0.479 nan 8.310 nan 0.000 0.504 463 D N -0.307 120.052 120.400 -0.068 0.000 2.363 463 D HA 0.185 4.840 4.640 0.025 0.000 0.214 463 D C 0.125 176.236 176.300 -0.315 0.000 1.093 463 D CA -0.183 53.731 54.000 -0.143 0.000 0.837 463 D CB -0.047 40.703 40.800 -0.084 0.000 0.948 463 D HN 0.104 nan 8.370 nan 0.000 0.507 464 K N 0.302 120.537 120.400 -0.274 0.000 2.118 464 K HA 0.261 4.597 4.320 0.025 0.000 0.267 464 K C 0.158 176.520 176.600 -0.396 0.000 0.991 464 K CA -0.462 55.633 56.287 -0.321 0.000 0.916 464 K CB 1.075 33.425 32.500 -0.250 0.000 1.041 464 K HN 0.184 nan 8.250 nan 0.000 0.455 465 H N -0.490 118.582 119.070 0.004 0.000 2.652 465 H HA 0.181 4.747 4.556 0.016 0.000 0.274 465 H C -0.171 174.987 175.328 -0.283 0.000 1.021 465 H CA 0.043 56.025 56.048 -0.110 0.000 1.187 465 H CB 0.545 30.206 29.762 -0.170 0.000 1.505 465 H HN 0.390 nan 8.280 nan 0.000 0.530 466 H N -0.447 118.670 119.070 0.078 0.000 2.928 466 H HA 0.732 5.298 4.556 0.017 0.000 0.371 466 H C -0.947 174.362 175.328 -0.032 0.000 1.186 466 H CA -0.853 55.209 56.048 0.024 0.000 1.134 466 H CB 2.367 32.114 29.762 -0.026 0.000 1.824 466 H HN 0.177 nan 8.280 nan 0.000 0.554 467 A N 1.521 124.425 122.820 0.141 0.000 2.589 467 A HA 0.479 4.815 4.320 0.025 0.000 0.296 467 A C -2.051 175.646 177.584 0.188 0.000 1.062 467 A CA -0.532 51.574 52.037 0.115 0.000 0.686 467 A CB 2.030 21.171 19.000 0.235 0.000 1.282 467 A HN 0.368 nan 8.150 nan 0.000 0.404 468 L N 1.418 122.728 121.223 0.146 0.000 2.349 468 L HA 0.822 5.177 4.340 0.025 0.000 0.278 468 L C -1.813 175.215 176.870 0.263 0.000 0.996 468 L CA -0.314 54.645 54.840 0.199 0.000 0.825 468 L CB 0.886 42.988 42.059 0.070 0.000 1.243 468 L HN 0.531 nan 8.230 nan 0.000 0.412 469 F N 5.668 125.715 119.950 0.162 0.000 2.415 469 F HA 0.572 5.113 4.527 0.023 0.000 0.348 469 F C -0.227 175.693 175.800 0.200 0.000 1.119 469 F CA -0.466 57.641 58.000 0.179 0.000 1.069 469 F CB 1.178 40.266 39.000 0.147 0.000 1.124 469 F HN 0.217 nan 8.300 nan 0.000 0.472 470 L N 2.901 124.305 121.223 0.302 0.000 2.346 470 L HA 0.943 5.298 4.340 0.025 0.000 0.274 470 L C 0.161 177.172 176.870 0.235 0.000 1.007 470 L CA -0.775 54.227 54.840 0.269 0.000 0.818 470 L CB 2.059 44.226 42.059 0.179 0.000 1.284 470 L HN 0.733 nan 8.230 nan 0.000 0.424 471 G N 1.413 110.366 108.800 0.255 0.000 2.720 471 G HA2 0.557 4.532 3.960 0.025 0.000 0.295 471 G HA3 0.557 4.532 3.960 0.025 0.000 0.295 471 G C -2.108 172.892 174.900 0.167 0.000 1.437 471 G CA -0.647 44.562 45.100 0.182 0.000 0.886 471 G HN 0.526 nan 8.290 nan 0.000 0.509 472 R N 0.548 121.087 120.500 0.066 0.000 2.637 472 R HA 0.643 4.998 4.340 0.025 0.000 0.291 472 R C 0.921 177.175 176.300 -0.077 0.000 0.963 472 R CA 0.683 56.792 56.100 0.015 0.000 0.901 472 R CB 1.404 31.708 30.300 0.007 0.000 1.160 472 R HN 1.880 nan 8.270 nan 0.000 0.457 473 G N 3.486 112.209 108.800 -0.129 0.000 2.596 473 G HA2 -0.438 3.537 3.960 0.025 0.000 0.295 473 G HA3 -0.438 3.537 3.960 0.025 0.000 0.295 473 G C 0.297 174.533 174.900 -1.106 0.000 1.240 473 G CA 0.707 45.499 45.100 -0.514 0.000 0.985 473 G HN 0.894 nan 8.290 nan 0.000 0.555 474 D N 0.175 119.930 120.400 -1.076 0.000 2.384 474 D HA -0.016 4.639 4.640 0.025 0.000 0.222 474 D C 1.880 177.930 176.300 -0.417 0.000 0.976 474 D CA 1.891 55.379 54.000 -0.853 0.000 0.915 474 D CB -0.065 40.415 40.800 -0.534 0.000 0.896 474 D HN 0.490 nan 8.370 nan 0.000 0.523 475 Q N -1.176 118.463 119.800 -0.268 0.000 2.384 475 Q HA -0.008 4.347 4.340 0.025 0.000 0.207 475 Q C 1.231 177.212 176.000 -0.030 0.000 0.904 475 Q CA 0.011 55.745 55.803 -0.116 0.000 0.933 475 Q CB -0.219 28.465 28.738 -0.091 0.000 1.077 475 Q HN 0.483 nan 8.270 nan 0.000 0.522 476 Y N 2.962 123.172 120.300 -0.149 0.000 2.145 476 Y HA -0.075 4.490 4.550 0.025 0.000 0.286 476 Y C -0.930 174.966 175.900 -0.007 0.000 1.145 476 Y CA 1.129 59.205 58.100 -0.040 0.000 1.148 476 Y CB -1.091 37.357 38.460 -0.020 0.000 0.981 476 Y HN 0.051 nan 8.280 nan 0.000 0.507 477 P HA -0.143 nan 4.420 nan 0.000 0.223 477 P C 1.594 178.778 177.300 -0.193 0.000 1.151 477 P CA 1.383 64.260 63.100 -0.370 0.000 0.787 477 P CB -0.019 31.560 31.700 -0.202 0.000 0.788 478 I N -0.460 120.052 120.570 -0.097 0.000 2.406 478 I HA -0.086 4.099 4.170 0.025 0.000 0.249 478 I C 2.206 178.305 176.117 -0.030 0.000 1.122 478 I CA 1.010 62.302 61.300 -0.013 0.000 1.431 478 I CB -1.893 36.138 38.000 0.052 0.000 1.087 478 I HN -0.086 nan 8.210 nan 0.000 0.424 479 A N 1.335 124.160 122.820 0.008 0.000 1.902 479 A HA -0.164 4.171 4.320 0.025 0.000 0.217 479 A C 2.419 179.963 177.584 -0.066 0.000 1.181 479 A CA 1.319 53.432 52.037 0.126 0.000 0.623 479 A CB -0.872 18.262 19.000 0.224 0.000 0.818 479 A HN 0.369 nan 8.150 nan 0.000 0.443 480 L N -0.902 120.193 121.223 -0.213 0.000 2.012 480 L HA -0.239 4.116 4.340 0.025 0.000 0.210 480 L C 2.731 179.451 176.870 -0.250 0.000 1.073 480 L CA 1.953 56.650 54.840 -0.239 0.000 0.748 480 L CB -0.504 41.365 42.059 -0.317 0.000 0.891 480 L HN 0.497 nan 8.230 nan 0.000 0.431 481 E N 0.440 120.474 120.200 -0.277 0.000 2.106 481 E HA -0.139 4.226 4.350 0.025 0.000 0.192 481 E C 2.057 178.428 176.600 -0.382 0.000 0.984 481 E CA 1.385 57.558 56.400 -0.378 0.000 0.806 481 E CB -0.356 28.980 29.700 -0.606 0.000 0.750 481 E HN 0.340 nan 8.360 nan 0.000 0.458 482 G N 0.254 108.839 108.800 -0.359 0.000 2.418 482 G HA2 -0.213 3.762 3.960 0.025 0.000 0.217 482 G HA3 -0.213 3.762 3.960 0.025 0.000 0.217 482 G C 1.712 176.004 174.900 -1.013 0.000 1.158 482 G CA 1.056 45.886 45.100 -0.450 0.000 0.771 482 G HN 0.442 nan 8.290 nan 0.000 0.545 483 A N 0.396 122.469 122.820 -1.244 0.000 1.898 483 A HA 0.099 4.434 4.320 0.025 0.000 0.216 483 A C 2.341 179.673 177.584 -0.420 0.000 1.181 483 A CA 1.647 53.074 52.037 -1.016 0.000 0.620 483 A CB -0.442 18.250 19.000 -0.514 0.000 0.819 483 A HN 0.453 nan 8.150 nan 0.000 0.442 484 L N -0.261 120.776 121.223 -0.310 0.000 2.012 484 L HA -0.150 4.205 4.340 0.025 0.000 0.210 484 L C 2.117 178.890 176.870 -0.162 0.000 1.073 484 L CA 2.132 56.867 54.840 -0.175 0.000 0.748 484 L CB -0.526 41.439 42.059 -0.156 0.000 0.891 484 L HN 0.164 nan 8.230 nan 0.000 0.431 485 K N -0.594 119.675 120.400 -0.218 0.000 2.063 485 K HA -0.159 4.176 4.320 0.025 0.000 0.208 485 K C 2.149 178.689 176.600 -0.099 0.000 1.048 485 K CA 1.441 57.636 56.287 -0.152 0.000 0.928 485 K CB -0.750 31.650 32.500 -0.167 0.000 0.713 485 K HN 0.281 nan 8.250 nan 0.000 0.442 486 L N 1.855 123.011 121.223 -0.112 0.000 2.093 486 L HA -0.140 4.216 4.340 0.025 0.000 0.208 486 L C 2.102 178.980 176.870 0.013 0.000 1.085 486 L CA 1.713 56.546 54.840 -0.011 0.000 0.755 486 L CB -0.270 41.839 42.059 0.083 0.000 0.904 486 L HN 0.067 nan 8.230 nan 0.000 0.435 487 K N -0.628 119.777 120.400 0.008 0.000 2.002 487 K HA -0.195 4.140 4.320 0.025 0.000 0.209 487 K C 1.951 178.613 176.600 0.103 0.000 1.048 487 K CA 1.836 58.165 56.287 0.070 0.000 0.930 487 K CB -0.182 32.346 32.500 0.046 0.000 0.714 487 K HN 0.416 nan 8.250 nan 0.000 0.438 488 E N 0.555 120.781 120.200 0.044 0.000 2.038 488 E HA -0.205 4.160 4.350 0.025 0.000 0.195 488 E C 2.029 178.680 176.600 0.085 0.000 1.000 488 E CA 1.804 58.244 56.400 0.067 0.000 0.803 488 E CB -0.123 29.579 29.700 0.003 0.000 0.750 488 E HN 0.483 nan 8.360 nan 0.000 0.448 489 I N -2.541 117.992 120.570 -0.061 0.000 4.070 489 I HA 0.166 4.351 4.170 0.025 0.000 0.328 489 I C 1.783 177.607 176.117 -0.487 0.000 1.298 489 I CA 0.328 61.497 61.300 -0.218 0.000 1.173 489 I CB 0.632 38.550 38.000 -0.137 0.000 1.051 489 I HN -0.057 nan 8.210 nan 0.000 0.409 490 S N -0.854 114.625 115.700 -0.369 0.000 2.526 490 S HA 0.122 4.608 4.470 0.025 0.000 0.220 490 S C 0.679 175.080 174.600 -0.332 0.000 1.017 490 S CA -0.117 57.851 58.200 -0.387 0.000 0.930 490 S CB -0.278 62.842 63.200 -0.133 0.000 0.856 490 S HN 0.477 nan 8.310 nan 0.000 0.497 491 Y N -0.071 120.239 120.300 0.016 0.000 4.490 491 Y HA -0.172 4.391 4.550 0.021 0.000 0.233 491 Y C 0.136 176.062 175.900 0.044 0.000 1.101 491 Y CA -0.531 57.580 58.100 0.018 0.000 2.010 491 Y CB -2.980 35.486 38.460 0.009 0.000 1.622 491 Y HN 0.412 nan 8.280 nan 0.000 0.675 492 I N 0.816 121.482 120.570 0.160 0.000 2.472 492 I HA 0.101 4.286 4.170 0.025 0.000 0.290 492 I C 1.364 177.598 176.117 0.194 0.000 1.016 492 I CA -0.411 60.982 61.300 0.154 0.000 1.348 492 I CB 0.830 38.906 38.000 0.126 0.000 1.417 492 I HN 0.262 nan 8.210 nan 0.000 0.521 493 H N 6.327 125.415 119.070 0.030 0.000 3.216 493 H HA 0.379 4.948 4.556 0.022 0.000 0.263 493 H C -0.307 175.086 175.328 0.108 0.000 1.601 493 H CA -0.772 55.297 56.048 0.035 0.000 1.509 493 H CB 0.178 29.911 29.762 -0.048 0.000 1.759 493 H HN 0.705 nan 8.280 nan 0.000 0.533 494 A N 4.753 127.731 122.820 0.264 0.000 2.274 494 A HA 0.263 4.598 4.320 0.025 0.000 0.309 494 A C -0.250 177.443 177.584 0.183 0.000 1.226 494 A CA -0.649 51.522 52.037 0.223 0.000 0.853 494 A CB 0.740 19.857 19.000 0.194 0.000 1.146 494 A HN 0.848 nan 8.150 nan 0.000 0.518 495 E N 2.032 122.346 120.200 0.190 0.000 2.234 495 E HA 0.621 4.987 4.350 0.025 0.000 0.266 495 E C -0.470 176.299 176.600 0.281 0.000 0.877 495 E CA -0.738 55.781 56.400 0.198 0.000 0.758 495 E CB 1.770 31.561 29.700 0.153 0.000 1.170 495 E HN 0.835 nan 8.360 nan 0.000 0.415 496 A N 3.621 126.590 122.820 0.248 0.000 2.293 496 A HA 0.596 4.931 4.320 0.025 0.000 0.302 496 A C -1.535 176.325 177.584 0.461 0.000 1.119 496 A CA -0.222 52.007 52.037 0.321 0.000 0.823 496 A CB 0.508 19.595 19.000 0.146 0.000 1.097 496 A HN 0.655 nan 8.150 nan 0.000 0.491 497 Y N -0.646 119.854 120.300 0.333 0.000 2.552 497 Y HA 0.490 5.056 4.550 0.027 0.000 0.337 497 Y C 0.256 176.312 175.900 0.261 0.000 1.094 497 Y CA -0.091 58.181 58.100 0.286 0.000 1.028 497 Y CB 1.735 40.298 38.460 0.172 0.000 1.321 497 Y HN 1.004 nan 8.280 nan 0.000 0.456 498 A N 2.275 125.048 122.820 -0.079 0.000 2.511 498 A HA 0.451 4.787 4.320 0.025 0.000 0.242 498 A C 1.114 178.744 177.584 0.076 0.000 1.069 498 A CA 0.447 52.334 52.037 -0.250 0.000 0.763 498 A CB -0.022 18.688 19.000 -0.483 0.000 1.001 498 A HN 1.212 nan 8.150 nan 0.000 0.498 499 A N 2.819 125.693 122.820 0.090 0.000 1.978 499 A HA 0.049 4.384 4.320 0.025 0.000 0.220 499 A C 2.072 179.710 177.584 0.090 0.000 1.170 499 A CA 2.051 54.153 52.037 0.109 0.000 0.636 499 A CB -0.840 18.207 19.000 0.078 0.000 0.810 499 A HN 1.420 nan 8.150 nan 0.000 0.448 500 G N -1.285 107.555 108.800 0.066 0.000 2.744 500 G HA2 0.006 3.981 3.960 0.025 0.000 0.211 500 G HA3 0.006 3.981 3.960 0.025 0.000 0.211 500 G C 1.084 176.079 174.900 0.159 0.000 1.143 500 G CA 0.512 45.661 45.100 0.081 0.000 0.788 500 G HN 0.492 nan 8.290 nan 0.000 0.534 501 E N -0.190 120.137 120.200 0.212 0.000 2.481 501 E HA 0.096 4.462 4.350 0.025 0.000 0.198 501 E C 2.076 178.868 176.600 0.320 0.000 1.027 501 E CA -0.389 56.232 56.400 0.368 0.000 0.900 501 E CB 0.396 30.302 29.700 0.344 0.000 0.993 501 E HN 0.371 nan 8.360 nan 0.000 0.482 502 L N 1.867 123.192 121.223 0.170 0.000 2.013 502 L HA -0.221 4.134 4.340 0.025 0.000 0.212 502 L C 2.140 178.973 176.870 -0.062 0.000 1.073 502 L CA 1.946 56.793 54.840 0.012 0.000 0.753 502 L CB -0.276 41.782 42.059 -0.002 0.000 0.890 502 L HN -0.121 nan 8.230 nan 0.000 0.432 503 K N -1.163 119.169 120.400 -0.114 0.000 2.283 503 K HA -0.132 4.203 4.320 0.025 0.000 0.202 503 K C 1.629 178.084 176.600 -0.241 0.000 1.048 503 K CA 1.200 57.360 56.287 -0.212 0.000 0.948 503 K CB -0.348 31.970 32.500 -0.303 0.000 0.742 503 K HN 0.554 nan 8.250 nan 0.000 0.458 504 H N -1.318 117.775 119.070 0.039 0.000 2.566 504 H HA 0.218 4.789 4.556 0.025 0.000 0.280 504 H C 0.962 176.318 175.328 0.047 0.000 1.042 504 H CA 0.910 56.992 56.048 0.056 0.000 1.168 504 H CB 0.487 30.305 29.762 0.093 0.000 1.340 504 H HN 0.470 nan 8.280 nan 0.000 0.597 505 G N 0.361 109.192 108.800 0.052 0.000 4.444 505 G HA2 -0.152 3.823 3.960 0.025 0.000 0.158 505 G HA3 -0.152 3.823 3.960 0.025 0.000 0.158 505 G C -1.395 173.442 174.900 -0.105 0.000 1.789 505 G CA -0.317 44.783 45.100 0.000 0.000 0.886 505 G HN 0.119 nan 8.290 nan 0.000 0.284 506 P HA 0.043 nan 4.420 nan 0.000 0.221 506 P C 1.986 179.176 177.300 -0.184 0.000 1.145 506 P CA 0.654 63.574 63.100 -0.300 0.000 0.795 506 P CB 0.037 31.378 31.700 -0.599 0.000 0.775 507 L N 0.035 121.173 121.223 -0.143 0.000 2.127 507 L HA -0.115 4.240 4.340 0.025 0.000 0.211 507 L C 2.148 178.964 176.870 -0.090 0.000 1.089 507 L CA 1.821 56.598 54.840 -0.105 0.000 0.757 507 L CB -1.460 40.544 42.059 -0.092 0.000 0.899 507 L HN -0.088 nan 8.230 nan 0.000 0.434 508 A N -1.173 121.598 122.820 -0.082 0.000 2.125 508 A HA -0.095 4.241 4.320 0.025 0.000 0.219 508 A C 2.140 179.678 177.584 -0.077 0.000 1.156 508 A CA 1.498 53.495 52.037 -0.067 0.000 0.671 508 A CB -0.649 18.321 19.000 -0.050 0.000 0.794 508 A HN 0.520 nan 8.150 nan 0.000 0.459 509 L N -0.137 121.027 121.223 -0.100 0.000 2.375 509 L HA 0.101 4.456 4.340 0.025 0.000 0.215 509 L C 0.085 176.876 176.870 -0.131 0.000 1.108 509 L CA -0.299 54.467 54.840 -0.122 0.000 0.830 509 L CB -0.303 41.667 42.059 -0.148 0.000 0.959 509 L HN 0.194 nan 8.230 nan 0.000 0.457 510 I N 2.074 122.579 120.570 -0.108 0.000 2.618 510 I HA 0.038 4.223 4.170 0.025 0.000 0.284 510 I C -0.053 176.016 176.117 -0.080 0.000 1.146 510 I CA 0.581 61.825 61.300 -0.094 0.000 1.425 510 I CB -0.157 37.797 38.000 -0.076 0.000 1.383 510 I HN 0.226 nan 8.210 nan 0.000 0.562 511 D N 4.082 124.436 120.400 -0.076 0.000 2.838 511 D HA 0.382 5.037 4.640 0.025 0.000 0.334 511 D C 0.336 176.613 176.300 -0.040 0.000 1.315 511 D CA -0.344 53.623 54.000 -0.055 0.000 0.917 511 D CB 0.510 41.276 40.800 -0.056 0.000 1.435 511 D HN 0.289 nan 8.370 nan 0.000 0.517 512 A N -0.644 122.162 122.820 -0.023 0.000 2.070 512 A HA -0.091 4.244 4.320 0.025 0.000 0.220 512 A C 1.011 178.583 177.584 -0.021 0.000 1.159 512 A CA 1.560 53.591 52.037 -0.009 0.000 0.656 512 A CB -0.642 18.358 19.000 -0.000 0.000 0.800 512 A HN 0.494 nan 8.150 nan 0.000 0.453 513 D N -1.550 118.837 120.400 -0.023 0.000 2.328 513 D HA 0.166 4.822 4.640 0.025 0.000 0.221 513 D C 0.257 176.551 176.300 -0.009 0.000 1.072 513 D CA 0.331 54.327 54.000 -0.006 0.000 0.850 513 D CB 0.291 41.125 40.800 0.057 0.000 0.922 513 D HN 0.507 nan 8.370 nan 0.000 0.516 514 M N 1.823 121.388 119.600 -0.059 0.000 2.067 514 M HA 0.245 4.740 4.480 0.025 0.000 0.214 514 M C -2.807 173.442 176.300 -0.085 0.000 0.891 514 M CA -1.716 53.545 55.300 -0.064 0.000 0.697 514 M CB 2.062 34.599 32.600 -0.105 0.000 1.616 514 M HN -0.356 nan 8.290 nan 0.000 0.354 515 P HA 0.074 nan 4.420 nan 0.000 0.268 515 P C -0.915 176.360 177.300 -0.041 0.000 1.205 515 P CA -0.089 62.937 63.100 -0.123 0.000 0.771 515 P CB 0.922 32.243 31.700 -0.631 0.000 0.858 516 V N 5.017 124.997 119.914 0.110 0.000 2.384 516 V HA 0.323 4.458 4.120 0.025 0.000 0.287 516 V C 0.644 176.827 176.094 0.149 0.000 1.020 516 V CA -0.548 61.798 62.300 0.077 0.000 0.850 516 V CB 1.087 32.936 31.823 0.042 0.000 0.987 516 V HN 0.402 nan 8.190 nan 0.000 0.436 517 I N 5.150 125.726 120.570 0.010 0.000 2.359 517 I HA 0.453 4.638 4.170 0.025 0.000 0.294 517 I C -0.532 175.626 176.117 0.067 0.000 0.987 517 I CA -0.619 60.688 61.300 0.012 0.000 1.225 517 I CB 1.926 39.678 38.000 -0.412 0.000 1.366 517 I HN 0.288 nan 8.210 nan 0.000 0.466 518 V N 7.123 127.127 119.914 0.150 0.000 2.448 518 V HA 0.302 4.438 4.120 0.025 0.000 0.295 518 V C -0.063 176.157 176.094 0.210 0.000 1.025 518 V CA -0.737 61.645 62.300 0.137 0.000 0.859 518 V CB 1.879 33.739 31.823 0.062 0.000 0.988 518 V HN 0.373 nan 8.190 nan 0.000 0.431 519 V N 4.205 124.218 119.914 0.165 0.000 2.318 519 V HA 0.582 4.717 4.120 0.025 0.000 0.271 519 V C 0.840 176.901 176.094 -0.055 0.000 1.030 519 V CA 0.032 62.406 62.300 0.123 0.000 0.844 519 V CB 0.583 32.467 31.823 0.102 0.000 1.015 519 V HN 1.357 nan 8.190 nan 0.000 0.460 520 A N 5.876 128.615 122.820 -0.136 0.000 2.519 520 A HA -0.102 4.234 4.320 0.025 0.000 0.297 520 A C -1.443 176.097 177.584 -0.073 0.000 1.472 520 A CA 0.183 52.044 52.037 -0.293 0.000 0.739 520 A CB -1.563 16.890 19.000 -0.913 0.000 1.096 520 A HN 0.652 nan 8.150 nan 0.000 0.414 521 P HA 0.362 nan 4.420 nan 0.000 0.277 521 P C 0.123 177.535 177.300 0.188 0.000 1.240 521 P CA -0.382 62.761 63.100 0.071 0.000 0.798 521 P CB 0.715 32.423 31.700 0.014 0.000 0.979 522 N N 1.075 119.865 118.700 0.150 0.000 2.405 522 N HA -0.009 4.746 4.740 0.025 0.000 0.269 522 N C 0.862 176.551 175.510 0.298 0.000 1.249 522 N CA -0.329 52.849 53.050 0.214 0.000 0.974 522 N CB -0.649 37.910 38.487 0.120 0.000 1.204 522 N HN 0.327 nan 8.380 nan 0.000 0.565 523 N N -0.664 118.238 118.700 0.338 0.000 2.104 523 N HA -0.248 4.508 4.740 0.025 0.000 0.190 523 N C 1.267 176.855 175.510 0.130 0.000 1.024 523 N CA 1.426 54.677 53.050 0.334 0.000 0.853 523 N CB -0.087 38.562 38.487 0.270 0.000 1.008 523 N HN 0.703 nan 8.380 nan 0.000 0.424 524 E N 0.209 120.465 120.200 0.093 0.000 2.085 524 E HA -0.208 4.158 4.350 0.025 0.000 0.194 524 E C 1.940 178.553 176.600 0.021 0.000 0.994 524 E CA 0.996 57.425 56.400 0.048 0.000 0.801 524 E CB -0.360 29.368 29.700 0.047 0.000 0.743 524 E HN 0.426 nan 8.360 nan 0.000 0.453 525 L N 0.991 122.228 121.223 0.024 0.000 2.027 525 L HA -0.124 4.231 4.340 0.025 0.000 0.206 525 L C 2.556 179.398 176.870 -0.047 0.000 1.074 525 L CA 1.405 56.245 54.840 -0.001 0.000 0.745 525 L CB -0.968 41.099 42.059 0.013 0.000 0.898 525 L HN 0.255 nan 8.230 nan 0.000 0.433 526 L N -0.147 121.017 121.223 -0.097 0.000 2.083 526 L HA -0.200 4.155 4.340 0.025 0.000 0.209 526 L C 2.404 179.170 176.870 -0.173 0.000 1.083 526 L CA 1.718 56.421 54.840 -0.227 0.000 0.752 526 L CB -0.752 40.968 42.059 -0.565 0.000 0.899 526 L HN 0.424 nan 8.230 nan 0.000 0.433 527 E N -0.630 119.508 120.200 -0.103 0.000 2.058 527 E HA -0.266 4.100 4.350 0.025 0.000 0.194 527 E C 2.146 178.708 176.600 -0.063 0.000 0.997 527 E CA 1.545 57.902 56.400 -0.071 0.000 0.801 527 E CB -0.076 29.609 29.700 -0.026 0.000 0.746 527 E HN 0.509 nan 8.360 nan 0.000 0.450 528 K N 0.470 120.841 120.400 -0.048 0.000 2.026 528 K HA -0.130 4.205 4.320 0.025 0.000 0.208 528 K C 2.222 178.789 176.600 -0.056 0.000 1.048 528 K CA 1.039 57.300 56.287 -0.042 0.000 0.929 528 K CB -0.150 32.335 32.500 -0.026 0.000 0.713 528 K HN 0.110 nan 8.250 nan 0.000 0.439 529 L N 0.883 122.066 121.223 -0.066 0.000 2.131 529 L HA -0.172 4.184 4.340 0.025 0.000 0.210 529 L C 2.453 179.269 176.870 -0.091 0.000 1.092 529 L CA 0.921 55.718 54.840 -0.071 0.000 0.759 529 L CB -0.362 41.656 42.059 -0.068 0.000 0.903 529 L HN 0.076 nan 8.230 nan 0.000 0.435 530 K N 0.124 120.457 120.400 -0.111 0.000 2.097 530 K HA -0.135 4.200 4.320 0.025 0.000 0.205 530 K C 2.329 178.874 176.600 -0.091 0.000 1.050 530 K CA 1.656 57.872 56.287 -0.119 0.000 0.938 530 K CB -0.395 32.025 32.500 -0.133 0.000 0.718 530 K HN 0.053 nan 8.250 nan 0.000 0.442 531 S N 0.361 116.016 115.700 -0.075 0.000 2.368 531 S HA -0.103 4.383 4.470 0.025 0.000 0.225 531 S C 1.666 176.229 174.600 -0.063 0.000 1.030 531 S CA 1.383 59.546 58.200 -0.062 0.000 0.999 531 S CB -0.412 62.757 63.200 -0.051 0.000 0.844 531 S HN 0.420 nan 8.310 nan 0.000 0.459 532 N N 1.183 119.843 118.700 -0.065 0.000 2.120 532 N HA -0.045 4.710 4.740 0.025 0.000 0.188 532 N C 1.650 177.119 175.510 -0.068 0.000 1.024 532 N CA 1.181 54.191 53.050 -0.066 0.000 0.852 532 N CB -0.625 37.823 38.487 -0.065 0.000 1.003 532 N HN 0.391 nan 8.380 nan 0.000 0.424 533 I N 2.072 122.597 120.570 -0.075 0.000 2.361 533 I HA -0.170 4.015 4.170 0.025 0.000 0.251 533 I C 1.935 178.007 176.117 -0.075 0.000 1.133 533 I CA 1.149 62.401 61.300 -0.079 0.000 1.413 533 I CB -0.124 37.818 38.000 -0.097 0.000 1.073 533 I HN 0.013 nan 8.210 nan 0.000 0.424 534 E N 0.456 120.612 120.200 -0.073 0.000 2.110 534 E HA -0.236 4.129 4.350 0.025 0.000 0.193 534 E C 2.036 178.604 176.600 -0.054 0.000 0.988 534 E CA 1.107 57.469 56.400 -0.064 0.000 0.804 534 E CB -0.241 29.423 29.700 -0.060 0.000 0.745 534 E HN 0.620 nan 8.360 nan 0.000 0.458 535 E N 0.292 120.460 120.200 -0.053 0.000 2.267 535 E HA -0.128 4.237 4.350 0.025 0.000 0.197 535 E C 1.603 178.175 176.600 -0.047 0.000 0.998 535 E CA 1.221 57.592 56.400 -0.048 0.000 0.830 535 E CB 0.084 29.754 29.700 -0.051 0.000 0.751 535 E HN 0.158 nan 8.360 nan 0.000 0.491 536 V N -1.603 118.281 119.914 -0.050 0.000 3.121 536 V HA 0.261 4.396 4.120 0.025 0.000 0.344 536 V C 1.579 177.646 176.094 -0.044 0.000 1.390 536 V CA -0.247 62.024 62.300 -0.048 0.000 1.177 536 V CB 0.219 32.010 31.823 -0.053 0.000 1.163 536 V HN 0.033 nan 8.190 nan 0.000 0.484 537 R N 1.538 122.011 120.500 -0.044 0.000 2.105 537 R HA -0.088 4.267 4.340 0.025 0.000 0.239 537 R C 2.118 178.399 176.300 -0.032 0.000 1.135 537 R CA 1.926 58.001 56.100 -0.041 0.000 0.967 537 R CB -0.387 29.887 30.300 -0.042 0.000 0.861 537 R HN 0.595 nan 8.270 nan 0.000 0.442 538 A N 0.838 123.641 122.820 -0.029 0.000 2.076 538 A HA -0.114 4.222 4.320 0.025 0.000 0.220 538 A C 1.762 179.333 177.584 -0.022 0.000 1.160 538 A CA 1.174 53.197 52.037 -0.023 0.000 0.653 538 A CB -0.255 18.732 19.000 -0.022 0.000 0.801 538 A HN 0.341 nan 8.150 nan 0.000 0.455 539 R N -1.512 118.972 120.500 -0.026 0.000 2.427 539 R HA 0.241 4.597 4.340 0.025 0.000 0.262 539 R C 0.970 177.257 176.300 -0.023 0.000 0.943 539 R CA 0.455 56.540 56.100 -0.026 0.000 1.081 539 R CB 0.049 30.329 30.300 -0.033 0.000 1.166 539 R HN 0.627 nan 8.270 nan 0.000 0.534 540 G N 1.068 109.856 108.800 -0.021 0.000 2.176 540 G HA2 -0.252 3.724 3.960 0.025 0.000 0.252 540 G HA3 -0.252 3.724 3.960 0.025 0.000 0.252 540 G C 0.390 175.282 174.900 -0.014 0.000 1.024 540 G CA -0.027 45.066 45.100 -0.013 0.000 0.755 540 G HN 0.490 nan 8.290 nan 0.000 0.507 541 G N -0.712 108.070 108.800 -0.029 0.000 2.398 541 G HA2 0.489 4.464 3.960 0.025 0.000 0.246 541 G HA3 0.489 4.464 3.960 0.025 0.000 0.246 541 G C 0.014 174.890 174.900 -0.040 0.000 1.289 541 G CA 0.071 45.152 45.100 -0.033 0.000 0.869 541 G HN 0.543 nan 8.290 nan 0.000 0.543 542 Q N 0.843 120.631 119.800 -0.020 0.000 2.372 542 Q HA 0.429 4.784 4.340 0.025 0.000 0.273 542 Q C -0.889 175.050 176.000 -0.102 0.000 1.078 542 Q CA -0.744 55.008 55.803 -0.084 0.000 0.806 542 Q CB 2.913 31.645 28.738 -0.010 0.000 1.332 542 Q HN 0.411 nan 8.270 nan 0.000 0.435 543 L N 1.960 123.031 121.223 -0.254 0.000 2.309 543 L HA 0.492 4.847 4.340 0.025 0.000 0.282 543 L C -1.204 175.452 176.870 -0.357 0.000 1.036 543 L CA -0.804 53.928 54.840 -0.180 0.000 0.806 543 L CB 0.746 42.697 42.059 -0.180 0.000 1.220 543 L HN 0.560 nan 8.230 nan 0.000 0.429 544 Y N 2.120 122.446 120.300 0.043 0.000 2.338 544 Y HA 0.446 5.010 4.550 0.024 0.000 0.328 544 Y C -0.298 175.561 175.900 -0.068 0.000 0.965 544 Y CA -0.833 57.283 58.100 0.026 0.000 1.208 544 Y CB 1.772 40.284 38.460 0.087 0.000 1.132 544 Y HN 0.115 nan 8.280 nan 0.000 0.469 545 V N 4.868 124.763 119.914 -0.032 0.000 2.357 545 V HA 0.320 4.455 4.120 0.025 0.000 0.284 545 V C -0.545 175.537 176.094 -0.020 0.000 1.018 545 V CA -1.039 61.262 62.300 0.002 0.000 0.841 545 V CB 0.552 32.351 31.823 -0.041 0.000 0.991 545 V HN 0.490 nan 8.190 nan 0.000 0.437 546 F N 3.760 123.821 119.950 0.184 0.000 2.444 546 F HA 0.679 5.220 4.527 0.024 0.000 0.360 546 F C 0.681 176.694 175.800 0.355 0.000 1.106 546 F CA 0.164 58.339 58.000 0.290 0.000 1.170 546 F CB 1.081 40.302 39.000 0.369 0.000 1.113 546 F HN 0.615 nan 8.300 nan 0.000 0.521 547 A N 2.507 125.631 122.820 0.507 0.000 2.587 547 A HA 0.438 4.773 4.320 0.025 0.000 0.293 547 A C -1.290 176.540 177.584 0.411 0.000 1.087 547 A CA -0.914 51.402 52.037 0.465 0.000 0.692 547 A CB 1.129 20.458 19.000 0.548 0.000 1.291 547 A HN 0.484 nan 8.150 nan 0.000 0.407 548 D N 0.879 121.484 120.400 0.341 0.000 2.434 548 D HA -0.026 4.629 4.640 0.025 0.000 0.252 548 D C 1.172 177.530 176.300 0.096 0.000 1.185 548 D CA 0.439 54.582 54.000 0.238 0.000 0.886 548 D CB 1.031 41.949 40.800 0.196 0.000 1.148 548 D HN 0.583 nan 8.370 nan 0.000 0.483 549 Q N 2.915 122.781 119.800 0.109 0.000 2.197 549 Q HA -0.223 4.132 4.340 0.025 0.000 0.207 549 Q C 0.427 176.406 176.000 -0.035 0.000 0.984 549 Q CA 1.459 57.287 55.803 0.041 0.000 0.869 549 Q CB 0.203 28.978 28.738 0.062 0.000 0.906 549 Q HN 0.510 nan 8.270 nan 0.000 0.426 550 D N -0.037 120.350 120.400 -0.023 0.000 2.309 550 D HA -0.099 4.557 4.640 0.025 0.000 0.212 550 D C 1.413 177.609 176.300 -0.173 0.000 0.968 550 D CA 1.008 54.957 54.000 -0.086 0.000 0.882 550 D CB -0.109 40.632 40.800 -0.098 0.000 0.918 550 D HN 0.397 nan 8.370 nan 0.000 0.503 551 A N 0.013 122.653 122.820 -0.300 0.000 2.119 551 A HA 0.264 4.599 4.320 0.025 0.000 0.217 551 A C 1.932 179.150 177.584 -0.610 0.000 1.153 551 A CA 1.263 52.934 52.037 -0.611 0.000 0.692 551 A CB -0.447 17.779 19.000 -1.290 0.000 0.799 551 A HN 0.269 nan 8.150 nan 0.000 0.458 552 G N -1.787 106.788 108.800 -0.375 0.000 2.160 552 G HA2 -0.242 3.733 3.960 0.025 0.000 0.251 552 G HA3 -0.242 3.733 3.960 0.025 0.000 0.251 552 G C -0.108 174.757 174.900 -0.060 0.000 1.008 552 G CA 0.147 45.144 45.100 -0.172 0.000 0.724 552 G HN 0.280 nan 8.290 nan 0.000 0.514 553 F N -0.503 119.459 119.950 0.019 0.000 2.506 553 F HA 0.510 5.053 4.527 0.026 0.000 0.351 553 F C 0.911 176.710 175.800 -0.002 0.000 1.136 553 F CA -1.062 56.942 58.000 0.006 0.000 1.298 553 F CB 1.152 40.157 39.000 0.008 0.000 1.145 553 F HN -0.010 nan 8.300 nan 0.000 0.593 554 V N 2.162 122.188 119.914 0.186 0.000 2.540 554 V HA 0.321 4.457 4.120 0.025 0.000 0.302 554 V C -0.127 175.985 176.094 0.029 0.000 1.035 554 V CA -1.104 61.246 62.300 0.085 0.000 0.873 554 V CB 1.674 33.528 31.823 0.052 0.000 0.992 554 V HN 0.792 nan 8.190 nan 0.000 0.428 555 S N 3.158 118.866 115.700 0.015 0.000 2.568 555 S HA 0.429 4.915 4.470 0.025 0.000 0.282 555 S C 0.430 174.992 174.600 -0.063 0.000 1.338 555 S CA -0.201 57.975 58.200 -0.039 0.000 1.045 555 S CB 0.832 64.039 63.200 0.011 0.000 0.873 555 S HN 1.069 nan 8.310 nan 0.000 0.516 556 S N 0.360 115.974 115.700 -0.143 0.000 2.811 556 S HA 0.432 4.918 4.470 0.025 0.000 0.311 556 S C 0.475 174.974 174.600 -0.168 0.000 1.152 556 S CA -0.549 57.575 58.200 -0.127 0.000 0.864 556 S CB 0.806 63.928 63.200 -0.130 0.000 1.226 556 S HN 0.618 nan 8.310 nan 0.000 0.541 557 D N 1.026 121.361 120.400 -0.107 0.000 2.218 557 D HA -0.151 4.504 4.640 0.025 0.000 0.204 557 D C 0.817 177.034 176.300 -0.139 0.000 0.976 557 D CA 1.592 55.557 54.000 -0.058 0.000 0.853 557 D CB -0.727 40.057 40.800 -0.026 0.000 0.939 557 D HN 0.645 nan 8.370 nan 0.000 0.481 558 N N -0.498 118.045 118.700 -0.262 0.000 2.235 558 N HA 0.094 4.849 4.740 0.025 0.000 0.231 558 N C -0.227 174.951 175.510 -0.553 0.000 1.177 558 N CA -0.357 52.505 53.050 -0.315 0.000 0.874 558 N CB 0.216 38.601 38.487 -0.169 0.000 1.097 558 N HN 0.258 nan 8.380 nan 0.000 0.518 559 M N 1.282 120.417 119.600 -0.775 0.000 2.122 559 M HA 0.240 4.736 4.480 0.025 0.000 0.269 559 M C -2.002 173.835 176.300 -0.772 0.000 0.954 559 M CA -0.382 54.519 55.300 -0.665 0.000 0.998 559 M CB 1.207 33.590 32.600 -0.361 0.000 1.755 559 M HN 0.002 nan 8.290 nan 0.000 0.459 560 H N 6.139 125.031 119.070 -0.296 0.000 2.623 560 H HA 0.367 4.938 4.556 0.025 0.000 0.299 560 H C -0.432 174.812 175.328 -0.139 0.000 1.052 560 H CA -0.567 55.356 56.048 -0.209 0.000 1.231 560 H CB 0.950 30.555 29.762 -0.261 0.000 1.389 560 H HN 0.566 nan 8.280 nan 0.000 0.469 561 I N 4.924 125.495 120.570 0.001 0.000 2.396 561 I HA 0.076 4.261 4.170 0.025 0.000 0.289 561 I C 0.673 176.798 176.117 0.013 0.000 1.056 561 I CA -0.456 60.861 61.300 0.028 0.000 1.365 561 I CB 0.251 38.312 38.000 0.102 0.000 1.407 561 I HN 0.414 nan 8.210 nan 0.000 0.509 562 I N 6.471 127.005 120.570 -0.061 0.000 2.347 562 I HA 0.174 4.359 4.170 0.025 0.000 0.283 562 I C 0.588 176.739 176.117 0.056 0.000 1.058 562 I CA -0.211 61.027 61.300 -0.103 0.000 1.202 562 I CB 0.234 37.981 38.000 -0.423 0.000 1.386 562 I HN 0.468 nan 8.210 nan 0.000 0.475 563 E N 6.598 126.855 120.200 0.094 0.000 2.360 563 E HA 0.322 4.687 4.350 0.025 0.000 0.269 563 E C -0.399 176.303 176.600 0.169 0.000 1.022 563 E CA -0.056 56.431 56.400 0.144 0.000 0.887 563 E CB 0.867 30.630 29.700 0.104 0.000 0.990 563 E HN 0.396 nan 8.360 nan 0.000 0.426 564 M N 2.902 122.637 119.600 0.226 0.000 2.602 564 M HA 0.399 4.894 4.480 0.025 0.000 0.312 564 M C -2.471 173.954 176.300 0.209 0.000 1.181 564 M CA -2.742 52.699 55.300 0.236 0.000 0.910 564 M CB 1.381 34.161 32.600 0.300 0.000 1.723 564 M HN 0.150 nan 8.290 nan 0.000 0.459 565 P HA 0.060 nan 4.420 nan 0.000 0.269 565 P C -0.621 176.714 177.300 0.058 0.000 1.209 565 P CA 0.103 63.272 63.100 0.115 0.000 0.776 565 P CB 0.098 31.851 31.700 0.087 0.000 0.876 566 H N 1.976 121.031 119.070 -0.026 0.000 2.928 566 H HA 0.311 4.882 4.556 0.025 0.000 0.338 566 H C -0.119 175.110 175.328 -0.165 0.000 1.047 566 H CA 0.260 56.277 56.048 -0.051 0.000 1.435 566 H CB 0.123 29.858 29.762 -0.044 0.000 1.428 566 H HN 0.194 nan 8.280 nan 0.000 0.590 567 V N 1.354 120.795 119.914 -0.789 0.000 3.160 567 V HA 0.455 4.590 4.120 0.025 0.000 0.310 567 V C -0.401 175.334 176.094 -0.598 0.000 1.181 567 V CA -1.362 60.540 62.300 -0.663 0.000 1.047 567 V CB 1.942 33.268 31.823 -0.828 0.000 1.068 567 V HN 0.738 nan 8.190 nan 0.000 0.441 568 E N 1.107 121.111 120.200 -0.327 0.000 2.417 568 E HA 0.152 4.517 4.350 0.025 0.000 0.261 568 E C 0.780 177.309 176.600 -0.120 0.000 1.000 568 E CA 0.400 56.696 56.400 -0.174 0.000 0.919 568 E CB 0.972 30.614 29.700 -0.097 0.000 0.955 568 E HN 0.891 nan 8.360 nan 0.000 0.455 569 E N 2.834 122.996 120.200 -0.063 0.000 2.097 569 E HA -0.203 4.162 4.350 0.025 0.000 0.196 569 E C 1.580 178.216 176.600 0.060 0.000 1.000 569 E CA 1.081 57.486 56.400 0.010 0.000 0.804 569 E CB -0.167 29.555 29.700 0.037 0.000 0.740 569 E HN 0.419 nan 8.360 nan 0.000 0.454 570 V N 0.272 120.192 119.914 0.010 0.000 2.469 570 V HA -0.203 3.932 4.120 0.025 0.000 0.251 570 V C 1.808 177.894 176.094 -0.014 0.000 1.064 570 V CA 1.979 64.254 62.300 -0.041 0.000 1.066 570 V CB -0.385 31.336 31.823 -0.169 0.000 0.667 570 V HN 0.528 nan 8.190 nan 0.000 0.461 571 I N -1.777 118.801 120.570 0.014 0.000 3.976 571 I HA 0.500 4.686 4.170 0.025 0.000 0.337 571 I C 1.926 178.164 176.117 0.201 0.000 1.359 571 I CA 0.684 62.030 61.300 0.077 0.000 1.098 571 I CB -0.718 37.282 38.000 -0.000 0.000 1.027 571 I HN 0.003 nan 8.210 nan 0.000 0.394 572 A N 2.144 125.087 122.820 0.204 0.000 1.917 572 A HA -0.021 4.314 4.320 0.025 0.000 0.219 572 A C 0.229 178.068 177.584 0.425 0.000 1.182 572 A CA 1.909 54.137 52.037 0.318 0.000 0.633 572 A CB -1.974 17.171 19.000 0.241 0.000 0.819 572 A HN 0.411 nan 8.150 nan 0.000 0.448 573 P HA -0.140 nan 4.420 nan 0.000 0.216 573 P C 1.331 178.788 177.300 0.261 0.000 1.150 573 P CA 1.041 64.277 63.100 0.226 0.000 0.837 573 P CB -0.146 31.597 31.700 0.070 0.000 0.786 574 I N -2.499 118.242 120.570 0.285 0.000 2.252 574 I HA -0.215 3.971 4.170 0.025 0.000 0.245 574 I C 2.266 178.511 176.117 0.213 0.000 1.102 574 I CA 1.280 62.709 61.300 0.214 0.000 1.385 574 I CB -0.757 37.349 38.000 0.176 0.000 1.064 574 I HN -0.131 nan 8.210 nan 0.000 0.414 575 F N 1.412 121.413 119.950 0.085 0.000 2.102 575 F HA -0.261 4.282 4.527 0.026 0.000 0.298 575 F C 2.255 178.001 175.800 -0.090 0.000 1.105 575 F CA 1.660 59.647 58.000 -0.022 0.000 1.239 575 F CB -0.499 38.468 39.000 -0.054 0.000 0.991 575 F HN -0.056 nan 8.300 nan 0.000 0.474 576 Y N 0.024 120.390 120.300 0.110 0.000 2.616 576 Y HA -0.116 4.449 4.550 0.025 0.000 0.296 576 Y C 2.431 178.257 175.900 -0.123 0.000 1.154 576 Y CA 1.354 59.430 58.100 -0.040 0.000 1.325 576 Y CB -0.834 37.666 38.460 0.066 0.000 1.007 576 Y HN 0.013 nan 8.280 nan 0.000 0.542 577 T N -0.942 113.647 114.554 0.059 0.000 2.777 577 T HA -0.153 4.212 4.350 0.025 0.000 0.266 577 T C 2.139 176.776 174.700 -0.105 0.000 1.040 577 T CA 1.462 63.580 62.100 0.029 0.000 1.141 577 T CB -0.537 68.459 68.868 0.212 0.000 0.868 577 T HN 0.107 nan 8.240 nan 0.000 0.444 578 V N 2.789 122.594 119.914 -0.182 0.000 2.287 578 V HA -0.147 3.988 4.120 0.025 0.000 0.248 578 V C -0.328 175.615 176.094 -0.252 0.000 1.053 578 V CA 1.754 63.911 62.300 -0.239 0.000 1.027 578 V CB -1.883 29.755 31.823 -0.309 0.000 0.646 578 V HN 0.396 nan 8.190 nan 0.000 0.447 579 P HA -0.134 nan 4.420 nan 0.000 0.218 579 P C 1.865 179.011 177.300 -0.257 0.000 1.148 579 P CA 1.514 64.447 63.100 -0.280 0.000 0.822 579 P CB -0.082 31.382 31.700 -0.393 0.000 0.784 580 L N -0.994 120.059 121.223 -0.284 0.000 2.131 580 L HA -0.095 4.260 4.340 0.025 0.000 0.206 580 L C 2.795 179.620 176.870 -0.075 0.000 1.087 580 L CA 1.240 55.994 54.840 -0.143 0.000 0.767 580 L CB -1.033 40.973 42.059 -0.089 0.000 0.917 580 L HN -0.016 nan 8.230 nan 0.000 0.441 581 Q N 0.258 119.996 119.800 -0.102 0.000 2.050 581 Q HA -0.179 4.176 4.340 0.025 0.000 0.202 581 Q C 2.375 178.370 176.000 -0.008 0.000 0.980 581 Q CA 1.351 57.108 55.803 -0.078 0.000 0.840 581 Q CB -0.152 28.522 28.738 -0.108 0.000 0.898 581 Q HN 0.479 nan 8.270 nan 0.000 0.424 582 L N 0.172 121.393 121.223 -0.004 0.000 2.093 582 L HA -0.184 4.172 4.340 0.025 0.000 0.208 582 L C 2.335 179.345 176.870 0.234 0.000 1.085 582 L CA 0.377 55.298 54.840 0.134 0.000 0.755 582 L CB -0.358 41.777 42.059 0.126 0.000 0.904 582 L HN 0.272 nan 8.230 nan 0.000 0.435 583 L N 0.261 121.555 121.223 0.118 0.000 2.017 583 L HA -0.174 4.182 4.340 0.025 0.000 0.208 583 L C 2.632 179.552 176.870 0.083 0.000 1.073 583 L CA 2.145 57.039 54.840 0.091 0.000 0.745 583 L CB -0.767 41.307 42.059 0.025 0.000 0.894 583 L HN 0.139 nan 8.230 nan 0.000 0.432 584 A N -1.397 121.462 122.820 0.065 0.000 1.902 584 A HA -0.294 4.041 4.320 0.025 0.000 0.217 584 A C 2.328 179.909 177.584 -0.005 0.000 1.181 584 A CA 1.876 53.931 52.037 0.030 0.000 0.623 584 A CB -1.309 17.692 19.000 0.001 0.000 0.818 584 A HN 0.665 nan 8.150 nan 0.000 0.443 585 Y N 0.246 120.490 120.300 -0.092 0.000 2.128 585 Y HA -0.268 4.299 4.550 0.028 0.000 0.284 585 Y C 2.528 178.299 175.900 -0.214 0.000 1.154 585 Y CA 2.249 60.248 58.100 -0.169 0.000 1.149 585 Y CB -0.466 37.878 38.460 -0.194 0.000 0.976 585 Y HN 0.494 nan 8.280 nan 0.000 0.505 586 H N -1.327 117.686 119.070 -0.095 0.000 2.389 586 H HA -0.111 4.460 4.556 0.024 0.000 0.299 586 H C 2.486 177.717 175.328 -0.161 0.000 1.081 586 H CA 1.750 57.712 56.048 -0.143 0.000 1.345 586 H CB -0.430 29.323 29.762 -0.014 0.000 1.393 586 H HN 0.315 nan 8.280 nan 0.000 0.520 587 V N 1.100 121.003 119.914 -0.019 0.000 2.358 587 V HA -0.228 3.908 4.120 0.025 0.000 0.246 587 V C 2.824 178.843 176.094 -0.125 0.000 1.047 587 V CA 1.453 63.731 62.300 -0.037 0.000 1.035 587 V CB -0.964 30.863 31.823 0.007 0.000 0.658 587 V HN 0.442 nan 8.190 nan 0.000 0.452 588 A N -0.264 122.427 122.820 -0.215 0.000 1.902 588 A HA -0.214 4.121 4.320 0.025 0.000 0.217 588 A C 2.172 179.588 177.584 -0.280 0.000 1.181 588 A CA 2.104 53.971 52.037 -0.283 0.000 0.623 588 A CB -0.576 18.223 19.000 -0.336 0.000 0.818 588 A HN 0.448 nan 8.150 nan 0.000 0.443 589 L N -0.122 120.873 121.223 -0.380 0.000 2.046 589 L HA -0.112 4.243 4.340 0.025 0.000 0.208 589 L C 2.268 179.068 176.870 -0.117 0.000 1.077 589 L CA 1.681 56.356 54.840 -0.274 0.000 0.747 589 L CB -0.356 41.471 42.059 -0.386 0.000 0.896 589 L HN 0.451 nan 8.230 nan 0.000 0.432 590 I N -0.708 119.810 120.570 -0.087 0.000 2.179 590 I HA -0.326 3.859 4.170 0.025 0.000 0.242 590 I C 2.295 178.391 176.117 -0.035 0.000 1.088 590 I CA 1.487 62.766 61.300 -0.035 0.000 1.357 590 I CB -0.354 37.637 38.000 -0.014 0.000 1.051 590 I HN 0.198 nan 8.210 nan 0.000 0.409 591 K N 0.542 120.909 120.400 -0.055 0.000 2.288 591 K HA 0.037 4.372 4.320 0.025 0.000 0.201 591 K C 1.191 177.769 176.600 -0.035 0.000 1.048 591 K CA 0.806 57.068 56.287 -0.042 0.000 0.956 591 K CB -0.068 32.391 32.500 -0.068 0.000 0.746 591 K HN 0.503 nan 8.250 nan 0.000 0.461 592 G N 2.576 111.345 108.800 -0.052 0.000 2.182 592 G HA2 -0.267 3.709 3.960 0.025 0.000 0.248 592 G HA3 -0.267 3.709 3.960 0.025 0.000 0.248 592 G C 0.188 175.076 174.900 -0.020 0.000 1.042 592 G CA 0.428 45.516 45.100 -0.022 0.000 0.775 592 G HN 0.413 nan 8.290 nan 0.000 0.501 593 T N -2.423 112.079 114.554 -0.086 0.000 2.816 593 T HA 0.496 4.861 4.350 0.025 0.000 0.282 593 T C 0.142 174.802 174.700 -0.067 0.000 0.993 593 T CA -0.059 61.988 62.100 -0.087 0.000 0.994 593 T CB 1.965 70.629 68.868 -0.340 0.000 1.025 593 T HN 0.071 nan 8.240 nan 0.000 0.529 594 D N 1.181 121.592 120.400 0.018 0.000 2.455 594 D HA 0.136 4.792 4.640 0.025 0.000 0.234 594 D C 1.334 177.612 176.300 -0.038 0.000 1.224 594 D CA -0.284 53.736 54.000 0.033 0.000 0.999 594 D CB -0.059 40.802 40.800 0.102 0.000 1.072 594 D HN 0.376 nan 8.370 nan 0.000 0.514 595 V N 3.273 123.072 119.914 -0.192 0.000 2.252 595 V HA -0.254 3.881 4.120 0.025 0.000 0.249 595 V C 1.790 177.830 176.094 -0.089 0.000 1.056 595 V CA 1.686 63.839 62.300 -0.244 0.000 1.022 595 V CB -0.173 31.303 31.823 -0.577 0.000 0.641 595 V HN 0.460 nan 8.190 nan 0.000 0.445 596 D N -0.690 119.700 120.400 -0.017 0.000 2.234 596 D HA -0.036 4.619 4.640 0.025 0.000 0.205 596 D C 1.264 177.608 176.300 0.074 0.000 0.962 596 D CA 0.872 54.930 54.000 0.097 0.000 0.855 596 D CB 0.017 40.968 40.800 0.252 0.000 0.951 596 D HN 0.530 nan 8.370 nan 0.000 0.500 597 Q N 0.717 120.559 119.800 0.070 0.000 3.300 597 Q HA 0.226 4.581 4.340 0.025 0.000 0.271 597 Q C -2.541 173.509 176.000 0.082 0.000 0.926 597 Q CA -1.539 54.303 55.803 0.065 0.000 0.788 597 Q CB 2.269 31.047 28.738 0.066 0.000 1.385 597 Q HN 0.065 nan 8.270 nan 0.000 0.424 598 P HA -0.101 nan 4.420 nan 0.000 0.267 598 P C -0.325 177.057 177.300 0.136 0.000 1.200 598 P CA 0.067 63.287 63.100 0.199 0.000 0.772 598 P CB 0.497 32.332 31.700 0.225 0.000 0.855 599 R N 2.364 122.927 120.500 0.105 0.000 2.583 599 R HA -0.047 4.308 4.340 0.025 0.000 0.274 599 R C 0.054 176.305 176.300 -0.082 0.000 0.998 599 R CA 0.310 56.368 56.100 -0.070 0.000 1.081 599 R CB -0.939 29.209 30.300 -0.253 0.000 0.940 599 R HN 0.508 nan 8.270 nan 0.000 0.413 600 N N -0.339 118.327 118.700 -0.057 0.000 2.863 600 N HA -0.203 4.552 4.740 0.025 0.000 0.245 600 N C -0.876 174.618 175.510 -0.027 0.000 1.001 600 N CA 1.179 54.199 53.050 -0.050 0.000 0.901 600 N CB -0.881 37.558 38.487 -0.080 0.000 1.124 600 N HN 0.488 nan 8.380 nan 0.000 0.582 601 L N -0.146 121.073 121.223 -0.007 0.000 2.334 601 L HA 0.874 5.229 4.340 0.025 0.000 0.270 601 L C 0.264 177.136 176.870 0.005 0.000 1.018 601 L CA -1.008 53.834 54.840 0.003 0.000 0.811 601 L CB 1.610 43.680 42.059 0.020 0.000 1.271 601 L HN 0.080 nan 8.230 nan 0.000 0.443 602 A N 0.749 123.570 122.820 0.002 0.000 2.413 602 A HA 0.498 4.834 4.320 0.025 0.000 0.307 602 A C 0.301 177.885 177.584 -0.000 0.000 1.087 602 A CA -0.561 51.477 52.037 0.000 0.000 0.750 602 A CB 1.771 20.770 19.000 -0.002 0.000 1.296 602 A HN 0.706 nan 8.150 nan 0.000 0.423 603 K N 0.824 121.222 120.400 -0.005 0.000 2.057 603 K HA -0.053 4.282 4.320 0.025 0.000 0.207 603 K C 0.496 177.093 176.600 -0.004 0.000 1.049 603 K CA 2.186 58.468 56.287 -0.008 0.000 0.931 603 K CB -0.139 32.350 32.500 -0.018 0.000 0.714 603 K HN 0.992 nan 8.250 nan 0.000 0.440 604 S N -1.516 114.181 115.700 -0.004 0.000 2.543 604 S HA 0.432 4.917 4.470 0.025 0.000 0.271 604 S C -1.004 173.596 174.600 0.000 0.000 1.148 604 S CA -1.122 57.078 58.200 -0.001 0.000 0.914 604 S CB 1.953 65.152 63.200 -0.001 0.000 1.096 604 S HN -0.169 nan 8.310 nan 0.000 0.471 605 V N 3.448 123.363 119.914 0.003 0.000 2.284 605 V HA 0.304 4.440 4.120 0.025 0.000 0.260 605 V C 1.411 177.508 176.094 0.005 0.000 1.084 605 V CA 0.159 62.461 62.300 0.004 0.000 0.894 605 V CB -0.167 31.660 31.823 0.006 0.000 1.119 605 V HN 1.145 nan 8.190 nan 0.000 0.484 606 T N 0.498 115.054 114.554 0.003 0.000 3.060 606 T HA 0.153 4.519 4.350 0.025 0.000 0.249 606 T C 0.395 175.098 174.700 0.005 0.000 1.079 606 T CA 0.279 62.381 62.100 0.003 0.000 1.013 606 T CB 0.337 69.205 68.868 0.000 0.000 0.975 606 T HN 0.539 nan 8.240 nan 0.000 0.518 607 V N -0.895 119.023 119.914 0.007 0.000 2.604 607 V HA 0.606 4.741 4.120 0.025 0.000 0.305 607 V C -0.039 176.065 176.094 0.017 0.000 1.043 607 V CA -1.420 60.886 62.300 0.010 0.000 0.888 607 V CB 1.936 33.763 31.823 0.007 0.000 0.995 607 V HN 0.138 nan 8.190 nan 0.000 0.429 608 E N 0.000 120.214 120.200 0.023 0.000 2.725 608 E HA 0.000 4.365 4.350 0.025 0.000 0.291 608 E CA 0.000 56.421 56.400 0.035 0.000 0.976 608 E CB 0.000 29.726 29.700 0.043 0.000 0.812 608 E HN 0.000 nan 8.360 nan 0.000 0.440